data_5870 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5870 _Entry.Title ; Structural Studies of Cu(I)-Bleomycin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-07-16 _Entry.Accession_date 2003-07-16 _Entry.Last_release_date 2004-10-25 _Entry.Original_release_date 2004-10-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; Both forms of BLM have been studied, BLM-A2: R = -NH(CH2)3S+(CH3)2 and BLM-B2: R= -NH(CH2)4NHC(NH)(NH2). However, the only difference between these two molecules is in the C-terminal region, which was not included in the structure calculations. The part of the molecule considered in the molecular dynamics study is that that is exactly the same for both molecules. Regarding the NMR data, there are only a few signals (those of the tail and bithiazole rings) that are different for BLM-A2 and BLM-B2. The PDB structural data is the same for both forms. ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 T. Lehmann . E. . 5870 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5870 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 70 5870 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2004-10-25 2003-07-16 original author . 5870 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1UGT 'BMRB Entry Tracking System' 5870 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5870 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15015041 _Citation.Full_citation . _Citation.Title 'Structural Study of Cu(I)-Bleomycin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 323 _Citation.Page_last 334 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 T. Lehmann . E. . 5870 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'metal complex' 5870 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BLEOMYCIN_A2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BLEOMYCIN_A2 _Assembly.Entry_ID 5870 _Assembly.ID 1 _Assembly.Name 'BLEOMYCIN A2' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5870 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'BLEOMYCIN A2' 1 $BLM . . . native . . . . . 5870 1 2 'COPPER (I) ION' 2 $CU1 . . . native . . . . . 5870 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 2 . 2 CU1 1 1 CU . 1 . 1 BLM 1 1 NC . . . . . . . . . . 5870 1 2 coordination single . 2 . 2 CU1 1 1 CU . 1 . 1 BLM 1 1 NB . . . . . . . . . . 5870 1 3 coordination single . 2 . 2 CU1 1 1 CU . 1 . 1 BLM 1 1 NG . . . . . . . . . . 5870 1 4 coordination single . 2 . 2 CU1 1 1 CU . 1 . 1 BLM 1 1 NJ . . . . . . . . . . 5870 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1UGT . . . . . . 5870 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'BLEOMYCIN A2' abbreviation 5870 1 'BLEOMYCIN A2' system 5870 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BLM _Entity.Sf_category entity _Entity.Sf_framecode BLM _Entity.Entry_ID 5870 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'BLEOMYCIN A2' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID BLM _Entity.Nonpolymer_comp_label $chem_comp_BLM _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'BLEOMYCIN A2' common 5870 1 BLM abbreviation 5870 1 N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE synonym 5870 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . BLM . 5870 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . BLM 1 1 5870 1 stop_ save_ save_CU1 _Entity.Sf_category entity _Entity.Sf_framecode CU1 _Entity.Entry_ID 5870 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CU1 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CU1 . 5870 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5870 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $BLM . 29309 organism . 'Streptomyces verticillus' 'Streptomyces verticillus' . . Bacteria . Streptomyces verticillus . . . . . . . . . . . . . . . . . . . . . 5870 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5870 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $BLM . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5870 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BLM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BLM _Chem_comp.Entry_ID 5870 _Chem_comp.ID BLM _Chem_comp.Provenance . _Chem_comp.Name 'BLEOMYCIN A2' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code BLM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-12-01 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BLM _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C55 H85 N17 O21 S3' _Chem_comp.Formula_weight 1416.560 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EWJ _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 15 12:24:53 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1c(nc(nc1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(c2c[nH]cn2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCS(C)C)O SMILES 'OpenEye OEToolkits' 1.5.0 5870 BLM Cc1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](c2c[nH]cn2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCS(C)C)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5870 BLM C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCC[SH](C)C SMILES_CANONICAL CACTVS 3.341 5870 BLM C[CH](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)NC(=O)[CH](NC(=O)c1nc(nc(N)c1C)[CH](CC(N)=O)NC[CH](N)C(N)=O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](OC(N)=O)[CH]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCC[SH](C)C SMILES CACTVS 3.341 5870 BLM InChI=1S/C55H85N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81,96H,7-13,15-16,56H2,1-6H3,(H2,57,76)(H2,59,82)(H2,60,88)(H,61,65)(H,62,84)(H,63,85)(H,66,87)(H,70,83)(H,71,86)(H2,58,69,72)/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1 InChI InChI 1.03 5870 BLM O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O)NCCCS(C)C)cs3)C(O)C)C)C(OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc6)C)CC(=O)N SMILES ACDLabs 10.04 5870 BLM ZGCQRJQBETWECF-UAPAGMARSA-N InChIKey InChI 1.03 5870 BLM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(1R,2S,3S)-4-{[(1S,2R)-1-{[2-(4-{[3-(dimethyl-lambda~4~-sulfanyl)propyl]carbamoyl}-2,4'-bi-1,3-thiazol-2'-yl)ethyl]carbamoyl}-2-hydroxypropyl]amino}-2-hydroxy-1,3-dimethyl-4-oxobutyl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 5870 BLM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID NA . NA . . N . . N 0 . . . . no no . . . . 18.979 . 74.267 . 10.976 . -4.700 9.460 2.362 1 . 5870 BLM C2 . C2 . . C . . S 0 . . . . no no . . . . 21.240 . 74.322 . 12.006 . -4.141 7.109 2.395 2 . 5870 BLM C1 . C1 . . C . . N 0 . . . . no no . . . . 20.343 . 74.314 . 10.783 . -4.752 8.283 1.645 3 . 5870 BLM O1 . O1 . . O . . N 0 . . . . no no . . . . 20.750 . 74.268 . 9.645 . -5.277 8.188 0.538 4 . 5870 BLM NC . NC . . N . . N 0 . . . . no no . . . . 21.222 . 71.905 . 11.462 . -2.643 6.603 0.526 5 . 5870 BLM C3 . C3 . . C . . N 0 . . . . no no . . . . 21.758 . 72.917 . 12.367 . -3.651 6.043 1.417 6 . 5870 BLM NB . NB . . N . . N 0 . . . . no no . . . . 20.526 . 74.840 . 13.232 . -5.152 6.598 3.287 7 . 5870 BLM ND . ND . . N . . N 0 . . . . no no . . . . 23.785 . 67.897 . 12.947 . 0.171 5.899 -3.388 8 . 5870 BLM C5 . C5 . . C . . N 0 . . . . no no . . . . 22.532 . 69.918 . 12.256 . -1.222 6.253 -1.456 9 . 5870 BLM C4 . C4 . . C . . N 0 . . . . no no . . . . 22.755 . 68.442 . 12.259 . -0.748 5.307 -2.547 10 . 5870 BLM O4 . O4 . . O . . N 0 . . . . no no . . . . 21.953 . 67.662 . 11.613 . -1.128 4.146 -2.666 11 . 5870 BLM C8 . C8 . . C . . N 0 . . . . yes no . . . . 19.750 . 70.033 . 15.393 . 0.044 3.544 1.550 12 . 5870 BLM C9 . C9 . . C . . N 0 . . . . yes no . . . . 18.255 . 70.106 . 15.108 . -0.526 2.289 1.472 13 . 5870 BLM C10 . C10 . . C . . N 0 . . . . yes no . . . . 17.842 . 70.306 . 13.893 . -1.667 2.230 0.726 14 . 5870 BLM NG . NG . . N . . N 0 . . . . yes no . . . . 18.870 . 70.437 . 12.814 . -2.246 3.255 0.093 15 . 5870 BLM C7 . C7 . . C . . N 0 . . . . yes no . . . . 20.202 . 70.360 . 13.110 . -1.596 4.424 0.245 16 . 5870 BLM NE . NE . . N . . N 0 . . . . yes no . . . . 20.624 . 70.184 . 14.239 . -0.466 4.637 0.946 17 . 5870 BLM C6 . C6 . . C . . S 0 . . . . no no . . . . 21.157 . 70.518 . 11.903 . -2.190 5.610 -0.437 18 . 5870 BLM NF . NF . . N . . N 0 . . . . no no . . . . 20.256 . 69.843 . 16.618 . 1.233 3.696 2.305 19 . 5870 BLM CA . CA . . C . . N 0 . . . . no no . . . . 17.301 . 69.973 . 16.281 . 0.060 1.100 2.150 20 . 5870 BLM C12 . C12 . . C . . N 0 . . . . no no . . . . 16.531 . 70.439 . 13.325 . -2.387 0.942 0.557 21 . 5870 BLM O12 . O12 . . O . . N 0 . . . . no no . . . . 15.526 . 70.296 . 14.031 . -2.350 0.111 1.461 22 . 5870 BLM NH . NH . . N . . N 0 . . . . no no . . . . 16.504 . 70.682 . 11.967 . -3.061 0.820 -0.625 23 . 5870 BLM C13 . C13 . . C . . S 0 . . . . no no . . . . 15.287 . 70.858 . 11.204 . -3.851 -0.396 -0.934 24 . 5870 BLM C30 . C30 . . C . . N 0 . . . . no no . . . . 14.794 . 69.543 . 10.637 . -3.747 -0.590 -2.440 25 . 5870 BLM O30 . O30 . . O . . N 0 . . . . no no . . . . 13.600 . 69.375 . 10.388 . -3.701 0.352 -3.229 26 . 5870 BLM C14 . C14 . . C . . R 0 . . . . no no . . . . 15.495 . 71.884 . 10.077 . -5.295 -0.221 -0.438 27 . 5870 BLM C27 . C27 . . C . . N 0 . . . . yes no . . . . 16.759 . 71.659 . 9.264 . -6.142 -1.455 -0.671 28 . 5870 BLM OH1 . OH1 . . O . . N 0 . . . . no no . . . . 15.528 . 73.163 . 10.674 . -5.904 0.920 -1.042 29 . 5870 BLM NJ . NJ . . N . . N 0 . . . . yes no . . . . 17.936 . 71.370 . 9.796 . -6.304 -1.909 -1.933 30 . 5870 BLM C28 . C28 . . C . . N 0 . . . . yes no . . . . 16.875 . 71.839 . 7.918 . -6.780 -2.185 0.266 31 . 5870 BLM C29 . C29 . . C . . N 0 . . . . yes no . . . . 18.786 . 71.374 . 8.792 . -7.073 -2.963 -1.775 32 . 5870 BLM NI . NI . . N . . N 0 . . . . yes no . . . . 18.146 . 71.655 . 7.669 . -7.388 -3.169 -0.461 33 . 5870 BLM NK . NK . . N . . N 0 . . . . no no . . . . 15.712 . 68.594 . 10.424 . -3.695 -1.929 -2.798 34 . 5870 BLM C34 . C34 . . C . . S 0 . . . . no no . . . . 16.733 . 67.953 . 7.704 . -1.359 -3.675 -3.732 35 . 5870 BLM C36 . C36 . . C . . N 0 . . . . no no . . . . 17.803 . 67.355 . 6.800 . -0.671 -5.029 -3.939 36 . 5870 BLM O36 . O36 . . O . . N 0 . . . . no no . . . . 17.531 . 66.886 . 5.690 . 0.380 -5.112 -4.575 37 . 5870 BLM OH2 . OH2 . . O . . N 0 . . . . no no . . . . 15.599 . 65.910 . 7.995 . -2.765 -4.105 -5.656 38 . 5870 BLM C31 . C31 . . C . . R 0 . . . . no no . . . . 15.359 . 67.287 . 9.885 . -3.576 -2.372 -4.169 39 . 5870 BLM CB . CB . . C . . N 0 . . . . no no . . . . 15.435 . 66.268 . 11.013 . -4.966 -2.464 -4.796 40 . 5870 BLM C33 . C33 . . C . . S 0 . . . . no no . . . . 16.313 . 66.891 . 8.745 . -2.803 -3.704 -4.282 41 . 5870 BLM CC . CC . . C . . N 0 . . . . no no . . . . 15.559 . 68.428 . 6.852 . -0.501 -2.555 -4.322 42 . 5870 BLM NL . NL . . N . . N 0 . . . . no no . . . . 19.053 . 67.355 . 7.283 . -1.323 -6.097 -3.348 43 . 5870 BLM C37 . C37 . . C . . S 0 . . . . no no . . . . 20.166 . 66.778 . 6.545 . -0.831 -7.454 -3.415 44 . 5870 BLM C40 . C40 . . C . . N 0 . . . . no no . . . . 20.161 . 65.262 . 6.735 . -1.348 -8.069 -4.712 45 . 5870 BLM O40 . O40 . . O . . N 0 . . . . no no . . . . 19.968 . 64.774 . 7.850 . -2.453 -7.809 -5.183 46 . 5870 BLM C38 . C38 . . C . . R 0 . . . . no no . . . . 21.492 . 67.372 . 7.039 . -1.232 -8.293 -2.193 47 . 5870 BLM OH3 . OH3 . . O . . N 0 . . . . no no . . . . 21.181 . 68.619 . 7.651 . -2.651 -8.419 -2.111 48 . 5870 BLM CD . CD . . C . . N 0 . . . . no no . . . . 22.476 . 67.571 . 5.893 . -0.743 -7.680 -0.886 49 . 5870 BLM NM . NM . . N . . N 0 . . . . no no . . . . 20.319 . 64.486 . 5.654 . -0.451 -8.978 -5.255 50 . 5870 BLM C42 . C42 . . C . . N 0 . . . . no no . . . . 21.716 . 62.442 . 5.852 . -0.716 -11.236 -6.224 51 . 5870 BLM C49 . C49 . . C . . N 0 . . . . no no . . . . 22.902 . 54.059 . 4.954 . -4.686 -13.381 0.940 52 . 5870 BLM O49 . O49 . . O . . N 0 . . . . no no . . . . 23.178 . 53.328 . 4.009 . -4.510 -13.453 2.179 53 . 5870 BLM C43 . C43 . . C . . N 0 . . . . yes no . . . . 21.770 . 61.011 . 6.287 . -1.751 -11.690 -5.224 54 . 5870 BLM C41 . C41 . . C . . N 0 . . . . no no . . . . 20.306 . 63.027 . 5.739 . -0.734 -9.727 -6.456 55 . 5870 BLM S43 . S43 . . S . . N 0 . . . . yes no . . . . 21.567 . 60.454 . 7.916 . -3.295 -12.113 -5.800 56 . 5870 BLM C44 . C44 . . C . . N 0 . . . . yes no . . . . 21.838 . 58.852 . 7.428 . -3.749 -12.457 -4.182 57 . 5870 BLM C45 . C45 . . C . . N 0 . . . . yes no . . . . 22.075 . 58.831 . 6.050 . -2.681 -12.217 -3.342 58 . 5870 BLM NN . NN . . N . . N 0 . . . . yes no . . . . 22.024 . 60.083 . 5.445 . -1.523 -11.773 -3.949 59 . 5870 BLM C47 . C47 . . C . . N 0 . . . . yes no . . . . 23.055 . 56.131 . 3.549 . -2.376 -12.586 0.494 60 . 5870 BLM C48 . C48 . . C . . N 0 . . . . yes no . . . . 22.835 . 55.557 . 4.761 . -3.638 -12.939 0.064 61 . 5870 BLM NO . NO . . N . . N 0 . . . . yes no . . . . 22.466 . 56.444 . 5.748 . -3.861 -12.844 -1.296 62 . 5870 BLM C46 . C46 . . C . . N 0 . . . . yes no . . . . 22.392 . 57.659 . 5.318 . -2.761 -12.420 -1.884 63 . 5870 BLM S46 . S46 . . S . . N 0 . . . . yes no . . . . 22.778 . 57.844 . 3.625 . -1.420 -12.117 -0.851 64 . 5870 BLM NP . NP . . N . . N 0 . . . . no no . . . . 22.656 . 53.655 . 6.195 . -5.927 -13.709 0.361 65 . 5870 BLM C50 . C50 . . C . . N 0 . . . . no no . . . . 22.661 . 52.252 . 6.506 . -7.083 -14.147 1.111 66 . 5870 BLM C51 . C51 . . C . . N 0 . . . . no no . . . . 23.635 . 51.907 . 7.595 . -7.968 -12.986 1.551 67 . 5870 BLM C52 . C52 . . C . . N 0 . . . . no no . . . . 23.730 . 50.387 . 7.762 . -8.483 -12.168 0.374 68 . 5870 BLM S53 . S53 . . S . . N 0 . . . . no no . . . . 22.463 . 49.785 . 8.886 . -9.481 -10.818 0.921 69 . 5870 BLM C55 . C55 . . C . . N 0 . . . . no no . . . . 23.295 . 49.432 . 10.411 . -8.433 -9.797 1.910 70 . 5870 BLM C54 . C54 . . C . . N 0 . . . . no no . . . . 21.985 . 48.178 . 8.310 . -9.871 -9.876 -0.521 71 . 5870 BLM O59 . O59 . . O . . N 0 . . . . no no . . . . 13.504 . 77.163 . 9.598 . -6.291 4.999 1.039 72 . 5870 BLM O58 . O58 . . O . . N 0 . . . . no no . . . . 16.745 . 75.899 . 10.616 . -8.123 2.682 -1.093 73 . 5870 BLM C61 . C61 . . C . . N 0 . . . . no no . . . . 13.960 . 75.451 . 7.240 . -5.975 2.735 2.797 74 . 5870 BLM O61 . O61 . . O . . N 0 . . . . no no . . . . 14.661 . 74.777 . 6.233 . -5.324 1.563 3.252 75 . 5870 BLM O56 . O56 . . O . . N 0 . . . . no no . . . . 15.162 . 74.761 . 12.741 . -5.967 3.085 -2.826 76 . 5870 BLM C60 . C60 . . C . . S 0 . . . . no no . . . . 14.686 . 75.287 . 8.576 . -6.282 2.575 1.312 77 . 5870 BLM O62 . O62 . . O . . N 0 . . . . no no . . . . 14.011 . 74.241 . 9.292 . -5.034 2.343 0.643 78 . 5870 BLM C63 . C63 . . C . . R 0 . . . . no no . . . . 14.347 . 73.947 . 10.661 . -5.169 2.109 -0.762 79 . 5870 BLM C57 . C57 . . C . . S 0 . . . . no no . . . . 14.576 . 75.213 . 11.520 . -5.816 3.323 -1.432 80 . 5870 BLM C58 . C58 . . C . . S 0 . . . . no no . . . . 15.400 . 76.305 . 10.772 . -7.159 3.689 -0.790 81 . 5870 BLM C59 . C59 . . C . . S 0 . . . . no no . . . . 14.783 . 76.587 . 9.393 . -7.005 3.804 0.730 82 . 5870 BLM C69 . C69 . . C . . S 0 . . . . no no . . . . 16.436 . 75.505 . 14.652 . -6.697 4.199 -4.840 83 . 5870 BLM C68 . C68 . . C . . S 0 . . . . no no . . . . 16.428 . 74.219 . 15.494 . -6.107 3.200 -5.836 84 . 5870 BLM C67 . C67 . . C . . R 0 . . . . no no . . . . 15.123 . 74.093 . 16.312 . -4.632 3.506 -6.104 85 . 5870 BLM C65 . C65 . . C . . R 0 . . . . no no . . . . 13.864 . 74.284 . 15.446 . -3.869 3.620 -4.778 86 . 5870 BLM O64 . O64 . . O . . N 0 . . . . no no . . . . 13.959 . 75.427 . 14.599 . -4.479 4.581 -3.912 87 . 5870 BLM C64 . C64 . . C . . R 0 . . . . no no . . . . 15.137 . 75.655 . 13.834 . -5.840 4.286 -3.578 88 . 5870 BLM O68 . O68 . . O . . N 0 . . . . no no . . . . 17.496 . 74.056 . 16.407 . -6.855 3.263 -7.048 89 . 5870 BLM O67 . O67 . . O . . N 0 . . . . no no . . . . 15.073 . 72.807 . 16.897 . -4.059 2.454 -6.876 90 . 5870 BLM O69 . O69 . . O . . N 0 . . . . no no . . . . 16.570 . 76.632 . 15.490 . -6.742 5.502 -5.425 91 . 5870 BLM NQ . NQ . . N . . N 0 . . . . no no . . . . 19.581 . 73.722 . 17.157 . -8.902 3.680 -7.893 92 . 5870 BLM C70 . C70 . . C . . N 0 . . . . no no . . . . 18.724 . 73.659 . 16.089 . -8.191 2.991 -6.942 93 . 5870 BLM O70 . O70 . . O . . N 0 . . . . no no . . . . 19.122 . 73.268 . 15.027 . -8.692 2.237 -6.115 94 . 5870 BLM O66 . O66 . . O . . N 0 . . . . no no . . . . 11.516 . 74.777 . 15.583 . -1.785 4.155 -3.740 95 . 5870 BLM C66 . C66 . . C . . N 0 . . . . no no . . . . 12.654 . 74.532 . 16.356 . -2.425 4.059 -4.999 96 . 5870 BLM HA2 . HA2 . . H . . N 0 . . . . no no . . . . 18.635 . 74.305 . 11.935 . -4.277 9.518 3.283 97 . 5870 BLM HA1 . HA1 . . H . . N 0 . . . . no no . . . . 18.375 . 74.261 . 10.153 . -5.084 10.319 1.982 98 . 5870 BLM H2 . H2 . . H . . N 0 . . . . no no . . . . 22.087 . 74.990 . 11.726 . -3.319 7.468 3.025 99 . 5870 BLM HNC . HNC . . H . . N 0 . . . . no no . . . . 21.739 . 71.944 . 10.583 . -3.043 7.398 0.026 100 . 5870 BLM H3E . H3E . . H . . N 0 . . . . no no . . . . 22.872 . 72.887 . 12.399 . -3.210 5.197 1.955 101 . 5870 BLM H3X . H3X . . H . . N 0 . . . . no no . . . . 21.548 . 72.665 . 13.432 . -4.480 5.648 0.820 102 . 5870 BLM HB1 . HB1 . . H . . N 0 . . . . no no . . . . 21.129 . 74.845 . 14.054 . -5.830 7.233 3.671 103 . 5870 BLM HB2 . HB2 . . H . . N 0 . . . . no no . . . . 19.667 . 74.318 . 13.407 . -5.044 5.673 3.668 104 . 5870 BLM HD2 . HD2 . . H . . N 0 . . . . no no . . . . 24.418 . 68.512 . 13.457 . 0.475 6.860 -3.269 105 . 5870 BLM HD1 . HD1 . . H . . N 0 . . . . no no . . . . 23.937 . 66.888 . 12.949 . 0.577 5.385 -4.162 106 . 5870 BLM H5E . H5E . . H . . N 0 . . . . no no . . . . 22.835 . 70.314 . 13.253 . -1.690 7.120 -1.938 107 . 5870 BLM H5X . H5X . . H . . N 0 . . . . no no . . . . 23.292 . 70.380 . 11.584 . -0.327 6.611 -0.930 108 . 5870 BLM H6 . H6 . . H . . N 0 . . . . no no . . . . 20.761 . 69.948 . 11.029 . -3.108 5.319 -0.979 109 . 5870 BLM HF2 . HF2 . . H . . N 0 . . . . no no . . . . 21.256 . 69.794 . 16.808 . 1.555 4.616 2.515 110 . 5870 BLM HF1 . HF1 . . H . . N 0 . . . . no no . . . . 19.833 . 68.993 . 16.992 . 1.768 2.886 2.528 111 . 5870 BLM HAA . HAA . . H . . N 0 . . . . no no . . . . 16.207 . 70.026 . 16.072 . 1.095 1.304 2.456 112 . 5870 BLM HAB . HAB . . H . . N 0 . . . . no no . . . . 17.523 . 69.027 . 16.828 . -0.516 0.823 3.043 113 . 5870 BLM HAC . HAC . . H . . N 0 . . . . no no . . . . 17.563 . 70.732 . 17.054 . 0.061 0.222 1.490 114 . 5870 BLM HNH . HNH . . H . . N 0 . . . . no no . . . . 17.415 . 70.733 . 11.511 . -3.118 1.547 -1.307 115 . 5870 BLM H13 . H13 . . H . . N 0 . . . . no no . . . . 14.506 . 71.245 . 11.899 . -3.363 -1.230 -0.415 116 . 5870 BLM H14 . H14 . . H . . N 0 . . . . no no . . . . 14.654 . 71.777 . 9.352 . -5.289 -0.018 0.642 117 . 5870 BLM H28 . H28 . . H . . N 0 . . . . no no . . . . 16.095 . 72.084 . 7.177 . -6.874 -2.123 1.340 118 . 5870 BLM H29 . H29 . . H . . N 0 . . . . no no . . . . 19.867 . 71.173 . 8.878 . -7.433 -3.611 -2.561 119 . 5870 BLM HNI . HNI . . H . . N 0 . . . . no no . . . . 18.571 . 71.720 . 6.744 . -7.965 -3.915 -0.094 120 . 5870 BLM HNK . HNK . . H . . N 0 . . . . no no . . . . 16.665 . 68.862 . 10.668 . -3.699 -2.641 -2.075 121 . 5870 BLM H34 . H34 . . H . . N 0 . . . . no no . . . . 17.123 . 68.839 . 8.255 . -1.395 -3.534 -2.643 122 . 5870 BLM HO2 . HO2 . . H . . N 0 . . . . no no . . . . 15.340 . 65.257 . 8.635 . -2.055 -4.759 -5.726 123 . 5870 BLM H31 . H31 . . H . . N 0 . . . . no no . . . . 14.326 . 67.321 . 9.466 . -3.020 -1.588 -4.695 124 . 5870 BLM HBA . HBA . . H . . N 0 . . . . no no . . . . 15.164 . 65.267 . 10.600 . -5.609 -3.167 -4.255 125 . 5870 BLM HBB . HBB . . H . . N 0 . . . . no no . . . . 16.425 . 66.267 . 11.525 . -5.464 -1.488 -4.772 126 . 5870 BLM HBC . HBC . . H . . N 0 . . . . no no . . . . 14.810 . 66.552 . 11.891 . -4.904 -2.785 -5.840 127 . 5870 BLM H33 . H33 . . H . . N 0 . . . . no no . . . . 17.261 . 66.604 . 9.256 . -3.381 -4.476 -3.760 128 . 5870 BLM HCB . HCB . . H . . N 0 . . . . no no . . . . 14.775 . 68.865 . 7.513 . -0.561 -2.531 -5.415 129 . 5870 BLM HCC . HCC . . H . . N 0 . . . . no no . . . . 15.877 . 69.134 . 6.050 . 0.552 -2.684 -4.050 130 . 5870 BLM HCA . HCA . . H . . N 0 . . . . no no . . . . 15.156 . 67.618 . 6.199 . -0.819 -1.577 -3.947 131 . 5870 BLM HNL . HNL . . H . . N 0 . . . . no no . . . . 19.155 . 67.788 . 8.200 . -2.172 -5.936 -2.816 132 . 5870 BLM H37 . H37 . . H . . N 0 . . . . no no . . . . 20.057 . 67.015 . 5.460 . 0.262 -7.385 -3.478 133 . 5870 BLM H38 . H38 . . H . . N 0 . . . . no no . . . . 21.981 . 66.677 . 7.761 . -0.821 -9.306 -2.275 134 . 5870 BLM HO3 . HO3 . . H . . N 0 . . . . no no . . . . 22.001 . 68.986 . 7.956 . -3.018 -7.839 -2.796 135 . 5870 BLM HDB . HDB . . H . . N 0 . . . . no no . . . . 23.439 . 68.002 . 6.251 . -1.203 -6.703 -0.706 136 . 5870 BLM HDC . HDC . . H . . N 0 . . . . no no . . . . 22.638 . 66.624 . 5.326 . 0.345 -7.565 -0.884 137 . 5870 BLM HDA . HDA . . H . . N 0 . . . . no no . . . . 22.032 . 68.187 . 5.076 . -1.026 -8.317 -0.041 138 . 5870 BLM HNM . HNM . . H . . N 0 . . . . no no . . . . 20.447 . 64.997 . 4.780 . 0.440 -9.122 -4.789 139 . 5870 BLM H2E . H2E . . H . . N 0 . . . . no no . . . . 22.343 . 63.073 . 6.523 . -0.902 -11.751 -7.175 140 . 5870 BLM H2X . H2X . . H . . N 0 . . . . no no . . . . 22.266 . 62.574 . 4.891 . 0.281 -11.556 -5.897 141 . 5870 BLM H1E . H1E . . H . . N 0 . . . . no no . . . . 19.656 . 62.677 . 6.574 . 0.033 -9.453 -7.188 142 . 5870 BLM H1X . H1X . . H . . N 0 . . . . no no . . . . 19.750 . 62.578 . 4.882 . -1.704 -9.388 -6.836 143 . 5870 BLM H44 . H44 . . H . . N 0 . . . . no no . . . . 21.858 . 57.891 . 7.969 . -4.743 -12.804 -3.940 144 . 5870 BLM H47 . H47 . . H . . N 0 . . . . no no . . . . 23.361 . 55.429 . 2.755 . -1.977 -12.580 1.498 145 . 5870 BLM HNP . HNP . . H . . N 0 . . . . no no . . . . 22.471 . 54.389 . 6.878 . -6.048 -13.576 -0.637 146 . 5870 BLM H501 . H501 . . H . . N 0 . . . . no no . . . . 21.635 . 51.893 . 6.756 . -6.726 -14.718 1.973 147 . 5870 BLM H502 . H502 . . H . . N 0 . . . . no no . . . . 22.847 . 51.639 . 5.593 . -7.647 -14.823 0.461 148 . 5870 BLM H511 . H511 . . H . . N 0 . . . . no no . . . . 24.634 . 52.369 . 7.420 . -7.390 -12.335 2.218 149 . 5870 BLM H512 . H512 . . H . . N 0 . . . . no no . . . . 23.383 . 52.415 . 8.554 . -8.815 -13.363 2.138 150 . 5870 BLM H521 . H521 . . H . . N 0 . . . . no no . . . . 23.692 . 49.861 . 6.779 . -7.659 -11.740 -0.203 151 . 5870 BLM H522 . H522 . . H . . N 0 . . . . no no . . . . 24.749 . 50.070 . 8.083 . -9.108 -12.769 -0.293 152 . 5870 BLM H53 . H53 . . H . . N 0 . . . . no no . . . . 21.476 . 50.626 . 8.984 . -10.580 -11.224 1.584 153 . 5870 BLM H551 . H551 . . H . . N 0 . . . . no no . . . . 22.509 . 49.058 . 11.108 . -8.787 -9.837 2.941 154 . 5870 BLM H552 . H552 . . H . . N 0 . . . . no no . . . . 24.157 . 48.734 . 10.297 . -7.414 -10.180 1.840 155 . 5870 BLM H553 . H553 . . H . . N 0 . . . . no no . . . . 23.873 . 50.296 . 10.813 . -8.486 -8.777 1.527 156 . 5870 BLM H541 . H541 . . H . . N 0 . . . . no no . . . . 21.199 . 47.804 . 9.007 . -10.632 -9.140 -0.256 157 . 5870 BLM H542 . H542 . . H . . N 0 . . . . no no . . . . 21.663 . 48.172 . 7.242 . -8.962 -9.380 -0.864 158 . 5870 BLM H543 . H543 . . H . . N 0 . . . . no no . . . . 22.845 . 47.476 . 8.202 . -10.248 -10.557 -1.286 159 . 5870 BLM HO59 . HO59 . . H . . N 0 . . . . no no . . . . 13.563 . 77.965 . 10.102 . -6.952 5.646 1.332 160 . 5870 BLM HO58 . HO58 . . H . . N 0 . . . . no no . . . . 17.247 . 76.564 . 10.160 . -7.781 1.854 -0.723 161 . 5870 BLM H611 . H611 . . H . . N 0 . . . . no no . . . . 13.787 . 76.522 . 6.985 . -6.902 2.872 3.356 162 . 5870 BLM H612 . H612 . . H . . N 0 . . . . no no . . . . 12.895 . 75.125 . 7.299 . -5.322 3.594 2.953 163 . 5870 BLM HO61 . HO61 . . H . . N 0 . . . . no no . . . . 14.210 . 74.878 . 5.403 . -5.187 1.666 4.210 164 . 5870 BLM H60 . H60 . . H . . N 0 . . . . no no . . . . 15.751 . 75.016 . 8.387 . -6.908 1.683 1.196 165 . 5870 BLM H63 . H63 . . H . . N 0 . . . . no no . . . . 13.481 . 73.403 . 11.107 . -4.166 1.954 -1.172 166 . 5870 BLM H57 . H57 . . H . . N 0 . . . . no no . . . . 13.617 . 75.739 . 11.737 . -5.141 4.180 -1.317 167 . 5870 BLM H58 . H58 . . H . . N 0 . . . . no no . . . . 15.375 . 77.236 . 11.383 . -7.526 4.627 -1.223 168 . 5870 BLM H59 . H59 . . H . . N 0 . . . . no no . . . . 15.422 . 77.292 . 8.813 . -7.992 3.886 1.199 169 . 5870 BLM H69 . H69 . . H . . N 0 . . . . no no . . . . 17.299 . 75.436 . 13.950 . -7.727 3.915 -4.600 170 . 5870 BLM H68 . H68 . . H . . N 0 . . . . no no . . . . 16.532 . 73.426 . 14.717 . -6.210 2.177 -5.456 171 . 5870 BLM H67 . H67 . . H . . N 0 . . . . no no . . . . 15.132 . 74.896 . 17.085 . -4.543 4.429 -6.688 172 . 5870 BLM H65 . H65 . . H . . N 0 . . . . no no . . . . 13.759 . 73.361 . 14.828 . -3.835 2.647 -4.271 173 . 5870 BLM H64 . H64 . . H . . N 0 . . . . no no . . . . 15.098 . 76.713 . 13.484 . -6.189 5.109 -2.946 174 . 5870 BLM HO67 . HO67 . . H . . N 0 . . . . no no . . . . 14.270 . 72.729 . 17.399 . -3.994 2.785 -7.786 175 . 5870 BLM HO69 . HO69 . . H . . N 0 . . . . no no . . . . 16.574 . 77.426 . 14.969 . -7.114 6.090 -4.751 176 . 5870 BLM HNQ1 . HNQ1 . . H . . N 0 . . . . no no . . . . 19.242 . 74.054 . 18.060 . -8.409 4.285 -8.541 177 . 5870 BLM HNQ2 . HNQ2 . . H . . N 0 . . . . no no . . . . 20.523 . 73.417 . 16.913 . -9.911 3.597 -7.960 178 . 5870 BLM HO66 . HO66 . . H . . N 0 . . . . no no . . . . 10.766 . 74.930 . 16.146 . -1.147 4.886 -3.799 179 . 5870 BLM H661 . H661 . . H . . N 0 . . . . no no . . . . 12.496 . 73.697 . 17.078 . -2.403 5.033 -5.489 180 . 5870 BLM H662 . H662 . . H . . N 0 . . . . no no . . . . 12.844 . 75.349 . 17.090 . -1.903 3.326 -5.615 181 . 5870 BLM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING NA C1 no N 1 . 5870 BLM 2 . SING NA HA2 no N 2 . 5870 BLM 3 . SING NA HA1 no N 3 . 5870 BLM 4 . SING C2 C1 no N 4 . 5870 BLM 5 . SING C2 C3 no N 5 . 5870 BLM 6 . SING C2 NB no N 6 . 5870 BLM 7 . SING C2 H2 no N 7 . 5870 BLM 8 . DOUB C1 O1 no N 8 . 5870 BLM 9 . SING NC C3 no N 9 . 5870 BLM 10 . SING NC C6 no N 10 . 5870 BLM 11 . SING NC HNC no N 11 . 5870 BLM 12 . SING C3 H3E no N 12 . 5870 BLM 13 . SING C3 H3X no N 13 . 5870 BLM 14 . SING NB HB1 no N 14 . 5870 BLM 15 . SING NB HB2 no N 15 . 5870 BLM 16 . SING ND C4 no N 16 . 5870 BLM 17 . SING ND HD2 no N 17 . 5870 BLM 18 . SING ND HD1 no N 18 . 5870 BLM 19 . SING C5 C4 no N 19 . 5870 BLM 20 . SING C5 C6 no N 20 . 5870 BLM 21 . SING C5 H5E no N 21 . 5870 BLM 22 . SING C5 H5X no N 22 . 5870 BLM 23 . DOUB C4 O4 no N 23 . 5870 BLM 24 . DOUB C8 C9 yes N 24 . 5870 BLM 25 . SING C8 NE yes N 25 . 5870 BLM 26 . SING C8 NF no N 26 . 5870 BLM 27 . SING C9 C10 yes N 27 . 5870 BLM 28 . SING C9 CA no N 28 . 5870 BLM 29 . DOUB C10 NG yes N 29 . 5870 BLM 30 . SING C10 C12 no N 30 . 5870 BLM 31 . SING NG C7 yes N 31 . 5870 BLM 32 . DOUB C7 NE yes N 32 . 5870 BLM 33 . SING C7 C6 no N 33 . 5870 BLM 34 . SING C6 H6 no N 34 . 5870 BLM 35 . SING NF HF2 no N 35 . 5870 BLM 36 . SING NF HF1 no N 36 . 5870 BLM 37 . SING CA HAA no N 37 . 5870 BLM 38 . SING CA HAB no N 38 . 5870 BLM 39 . SING CA HAC no N 39 . 5870 BLM 40 . DOUB C12 O12 no N 40 . 5870 BLM 41 . SING C12 NH no N 41 . 5870 BLM 42 . SING NH C13 no N 42 . 5870 BLM 43 . SING NH HNH no N 43 . 5870 BLM 44 . SING C13 C30 no N 44 . 5870 BLM 45 . SING C13 C14 no N 45 . 5870 BLM 46 . SING C13 H13 no N 46 . 5870 BLM 47 . DOUB C30 O30 no N 47 . 5870 BLM 48 . SING C30 NK no N 48 . 5870 BLM 49 . SING C14 C27 no N 49 . 5870 BLM 50 . SING C14 OH1 no N 50 . 5870 BLM 51 . SING C14 H14 no N 51 . 5870 BLM 52 . SING C27 NJ yes N 52 . 5870 BLM 53 . DOUB C27 C28 yes N 53 . 5870 BLM 54 . SING OH1 C63 no N 54 . 5870 BLM 55 . DOUB NJ C29 yes N 55 . 5870 BLM 56 . SING C28 NI yes N 56 . 5870 BLM 57 . SING C28 H28 no N 57 . 5870 BLM 58 . SING C29 NI yes N 58 . 5870 BLM 59 . SING C29 H29 no N 59 . 5870 BLM 60 . SING NI HNI no N 60 . 5870 BLM 61 . SING NK C31 no N 61 . 5870 BLM 62 . SING NK HNK no N 62 . 5870 BLM 63 . SING C34 C36 no N 63 . 5870 BLM 64 . SING C34 C33 no N 64 . 5870 BLM 65 . SING C34 CC no N 65 . 5870 BLM 66 . SING C34 H34 no N 66 . 5870 BLM 67 . DOUB C36 O36 no N 67 . 5870 BLM 68 . SING C36 NL no N 68 . 5870 BLM 69 . SING OH2 C33 no N 69 . 5870 BLM 70 . SING OH2 HO2 no N 70 . 5870 BLM 71 . SING C31 CB no N 71 . 5870 BLM 72 . SING C31 C33 no N 72 . 5870 BLM 73 . SING C31 H31 no N 73 . 5870 BLM 74 . SING CB HBA no N 74 . 5870 BLM 75 . SING CB HBB no N 75 . 5870 BLM 76 . SING CB HBC no N 76 . 5870 BLM 77 . SING C33 H33 no N 77 . 5870 BLM 78 . SING CC HCB no N 78 . 5870 BLM 79 . SING CC HCC no N 79 . 5870 BLM 80 . SING CC HCA no N 80 . 5870 BLM 81 . SING NL C37 no N 81 . 5870 BLM 82 . SING NL HNL no N 82 . 5870 BLM 83 . SING C37 C40 no N 83 . 5870 BLM 84 . SING C37 C38 no N 84 . 5870 BLM 85 . SING C37 H37 no N 85 . 5870 BLM 86 . DOUB C40 O40 no N 86 . 5870 BLM 87 . SING C40 NM no N 87 . 5870 BLM 88 . SING C38 OH3 no N 88 . 5870 BLM 89 . SING C38 CD no N 89 . 5870 BLM 90 . SING C38 H38 no N 90 . 5870 BLM 91 . SING OH3 HO3 no N 91 . 5870 BLM 92 . SING CD HDB no N 92 . 5870 BLM 93 . SING CD HDC no N 93 . 5870 BLM 94 . SING CD HDA no N 94 . 5870 BLM 95 . SING NM C41 no N 95 . 5870 BLM 96 . SING NM HNM no N 96 . 5870 BLM 97 . SING C42 C43 no N 97 . 5870 BLM 98 . SING C42 C41 no N 98 . 5870 BLM 99 . SING C42 H2E no N 99 . 5870 BLM 100 . SING C42 H2X no N 100 . 5870 BLM 101 . DOUB C49 O49 no N 101 . 5870 BLM 102 . SING C49 C48 no N 102 . 5870 BLM 103 . SING C49 NP no N 103 . 5870 BLM 104 . SING C43 S43 yes N 104 . 5870 BLM 105 . DOUB C43 NN yes N 105 . 5870 BLM 106 . SING C41 H1E no N 106 . 5870 BLM 107 . SING C41 H1X no N 107 . 5870 BLM 108 . SING S43 C44 yes N 108 . 5870 BLM 109 . DOUB C44 C45 yes N 109 . 5870 BLM 110 . SING C44 H44 no N 110 . 5870 BLM 111 . SING C45 NN yes N 111 . 5870 BLM 112 . SING C45 C46 yes N 112 . 5870 BLM 113 . DOUB C47 C48 yes N 113 . 5870 BLM 114 . SING C47 S46 yes N 114 . 5870 BLM 115 . SING C47 H47 no N 115 . 5870 BLM 116 . SING C48 NO yes N 116 . 5870 BLM 117 . DOUB NO C46 yes N 117 . 5870 BLM 118 . SING C46 S46 yes N 118 . 5870 BLM 119 . SING NP C50 no N 119 . 5870 BLM 120 . SING NP HNP no N 120 . 5870 BLM 121 . SING C50 C51 no N 121 . 5870 BLM 122 . SING C50 H501 no N 122 . 5870 BLM 123 . SING C50 H502 no N 123 . 5870 BLM 124 . SING C51 C52 no N 124 . 5870 BLM 125 . SING C51 H511 no N 125 . 5870 BLM 126 . SING C51 H512 no N 126 . 5870 BLM 127 . SING C52 S53 no N 127 . 5870 BLM 128 . SING C52 H521 no N 128 . 5870 BLM 129 . SING C52 H522 no N 129 . 5870 BLM 130 . SING S53 C55 no N 130 . 5870 BLM 131 . SING S53 C54 no N 131 . 5870 BLM 132 . SING S53 H53 no N 132 . 5870 BLM 133 . SING C55 H551 no N 133 . 5870 BLM 134 . SING C55 H552 no N 134 . 5870 BLM 135 . SING C55 H553 no N 135 . 5870 BLM 136 . SING C54 H541 no N 136 . 5870 BLM 137 . SING C54 H542 no N 137 . 5870 BLM 138 . SING C54 H543 no N 138 . 5870 BLM 139 . SING O59 C59 no N 139 . 5870 BLM 140 . SING O59 HO59 no N 140 . 5870 BLM 141 . SING O58 C58 no N 141 . 5870 BLM 142 . SING O58 HO58 no N 142 . 5870 BLM 143 . SING C61 O61 no N 143 . 5870 BLM 144 . SING C61 C60 no N 144 . 5870 BLM 145 . SING C61 H611 no N 145 . 5870 BLM 146 . SING C61 H612 no N 146 . 5870 BLM 147 . SING O61 HO61 no N 147 . 5870 BLM 148 . SING O56 C57 no N 148 . 5870 BLM 149 . SING O56 C64 no N 149 . 5870 BLM 150 . SING C60 O62 no N 150 . 5870 BLM 151 . SING C60 C59 no N 151 . 5870 BLM 152 . SING C60 H60 no N 152 . 5870 BLM 153 . SING O62 C63 no N 153 . 5870 BLM 154 . SING C63 C57 no N 154 . 5870 BLM 155 . SING C63 H63 no N 155 . 5870 BLM 156 . SING C57 C58 no N 156 . 5870 BLM 157 . SING C57 H57 no N 157 . 5870 BLM 158 . SING C58 C59 no N 158 . 5870 BLM 159 . SING C58 H58 no N 159 . 5870 BLM 160 . SING C59 H59 no N 160 . 5870 BLM 161 . SING C69 C68 no N 161 . 5870 BLM 162 . SING C69 C64 no N 162 . 5870 BLM 163 . SING C69 O69 no N 163 . 5870 BLM 164 . SING C69 H69 no N 164 . 5870 BLM 165 . SING C68 C67 no N 165 . 5870 BLM 166 . SING C68 O68 no N 166 . 5870 BLM 167 . SING C68 H68 no N 167 . 5870 BLM 168 . SING C67 C65 no N 168 . 5870 BLM 169 . SING C67 O67 no N 169 . 5870 BLM 170 . SING C67 H67 no N 170 . 5870 BLM 171 . SING C65 O64 no N 171 . 5870 BLM 172 . SING C65 C66 no N 172 . 5870 BLM 173 . SING C65 H65 no N 173 . 5870 BLM 174 . SING O64 C64 no N 174 . 5870 BLM 175 . SING C64 H64 no N 175 . 5870 BLM 176 . SING O68 C70 no N 176 . 5870 BLM 177 . SING O67 HO67 no N 177 . 5870 BLM 178 . SING O69 HO69 no N 178 . 5870 BLM 179 . SING NQ C70 no N 179 . 5870 BLM 180 . SING NQ HNQ1 no N 180 . 5870 BLM 181 . SING NQ HNQ2 no N 181 . 5870 BLM 182 . DOUB C70 O70 no N 182 . 5870 BLM 183 . SING O66 C66 no N 183 . 5870 BLM 184 . SING O66 HO66 no N 184 . 5870 BLM 185 . SING C66 H661 no N 185 . 5870 BLM 186 . SING C66 H662 no N 186 . 5870 BLM stop_ save_ save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 5870 _Chem_comp.ID CU1 _Chem_comp.Provenance . _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CU1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU1 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 16 11:21:40 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Cu+] SMILES ACDLabs 10.04 5870 CU1 [Cu+] SMILES CACTVS 3.341 5870 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 5870 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 5870 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5870 CU1 InChI=1S/Cu/q+1 InChI InChI 1.03 5870 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 5870 CU1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 5870 CU1 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5870 CU1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CU . CU . . CU . . N 1 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5870 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5870 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BLEOMYCIN A2' . . . 1 $BLM . . 5 . . mM . . . . 5870 1 2 'COPPER (I) ION' . . . 2 $CU1 . . 5 . . mM . . . . 5870 1 3 H2O . . . . . . . 90 . . % . . . . 5870 1 4 D2O . . . . . . . 10 . . % . . . . 5870 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5870 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BLEOMYCIN A2' . . . 1 $BLM . . 5 . . mM . . . . 5870 2 2 'COPPER (I) ION' . . . 2 $CU1 . . 5 . . mM . . . . 5870 2 3 D2O . . . . . . . 100 . . % . . . . 5870 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5870 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 5 . mM 5870 1 pH 8.1 . n/a 5870 1 pressure 1 . atm 5870 1 temperature 278 . K 5870 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5870 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.5 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5870 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5870 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2002 _Software.Details 'Delaglio, F., Grzesiek, S., Bax, A., Vuister, G. W., Zhu, G., and Pfeifer, J.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5870 2 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 5870 _Software.ID 3 _Software.Name DISCOVER _Software.Version 2003 _Software.Details Accelrys loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5870 3 'structure solution' 5870 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5870 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5870 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 500 . . . 5870 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5870 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . 1 $NMR_applied_experiment . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5870 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 5870 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5870 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5870 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5870 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5870 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 BLM HA2 H 1 7.91 . . 2 . . . . . . . . 5870 1 2 . 1 1 1 1 BLM HA1 H 1 7.18 . . 2 . . . . . . . . 5870 1 3 . 1 1 1 1 BLM H2 H 1 3.98 . . 1 . . . . . . . . 5870 1 4 . 1 1 1 1 BLM H3E H 1 3.09 . . 2 . . . . . . . . 5870 1 5 . 1 1 1 1 BLM H3X H 1 2.51 . . 2 . . . . . . . . 5870 1 6 . 1 1 1 1 BLM HB1 H 1 6.81 . . 2 . . . . . . . . 5870 1 7 . 1 1 1 1 BLM HB2 H 1 6.38 . . 2 . . . . . . . . 5870 1 8 . 1 1 1 1 BLM HD2 H 1 7.79 . . 2 . . . . . . . . 5870 1 9 . 1 1 1 1 BLM HD1 H 1 7.00 . . 2 . . . . . . . . 5870 1 10 . 1 1 1 1 BLM H5E H 1 2.77 . . 2 . . . . . . . . 5870 1 11 . 1 1 1 1 BLM H5X H 1 2.61 . . 2 . . . . . . . . 5870 1 12 . 1 1 1 1 BLM H6 H 1 4.08 . . 1 . . . . . . . . 5870 1 13 . 1 1 1 1 BLM HF2 H 1 6.77 . . 1 . . . . . . . . 5870 1 14 . 1 1 1 1 BLM HF1 H 1 6.77 . . 1 . . . . . . . . 5870 1 15 . 1 1 1 1 BLM HAA H 1 1.97 . . 1 . . . . . . . . 5870 1 16 . 1 1 1 1 BLM HAB H 1 1.97 . . 1 . . . . . . . . 5870 1 17 . 1 1 1 1 BLM HAC H 1 1.97 . . 1 . . . . . . . . 5870 1 18 . 1 1 1 1 BLM H13 H 1 4.95 . . 1 . . . . . . . . 5870 1 19 . 1 1 1 1 BLM H14 H 1 5.22 . . 1 . . . . . . . . 5870 1 20 . 1 1 1 1 BLM H28 H 1 7.25 . . 1 . . . . . . . . 5870 1 21 . 1 1 1 1 BLM H29 H 1 7.85 . . 1 . . . . . . . . 5870 1 22 . 1 1 1 1 BLM HNH H 1 9.41 . . 1 . . . . . . . . 5870 1 23 . 1 1 1 1 BLM HNK H 1 8.23 . . 1 . . . . . . . . 5870 1 24 . 1 1 1 1 BLM H34 H 1 2.37 . . 1 . . . . . . . . 5870 1 25 . 1 1 1 1 BLM H31 H 1 3.77 . . 1 . . . . . . . . 5870 1 26 . 1 1 1 1 BLM HBA H 1 1.04 . . 1 . . . . . . . . 5870 1 27 . 1 1 1 1 BLM HBB H 1 1.04 . . 1 . . . . . . . . 5870 1 28 . 1 1 1 1 BLM HBC H 1 1.04 . . 1 . . . . . . . . 5870 1 29 . 1 1 1 1 BLM H33 H 1 3.68 . . 1 . . . . . . . . 5870 1 30 . 1 1 1 1 BLM HCA H 1 1.04 . . 1 . . . . . . . . 5870 1 31 . 1 1 1 1 BLM HCB H 1 1.04 . . 1 . . . . . . . . 5870 1 32 . 1 1 1 1 BLM HCC H 1 1.04 . . 1 . . . . . . . . 5870 1 33 . 1 1 1 1 BLM HNL H 1 8.06 . . 1 . . . . . . . . 5870 1 34 . 1 1 1 1 BLM H37 H 1 4.13 . . 1 . . . . . . . . 5870 1 35 . 1 1 1 1 BLM H38 H 1 4.00 . . 1 . . . . . . . . 5870 1 36 . 1 1 1 1 BLM HDA H 1 1.03 . . 1 . . . . . . . . 5870 1 37 . 1 1 1 1 BLM HDB H 1 1.03 . . 1 . . . . . . . . 5870 1 38 . 1 1 1 1 BLM HDC H 1 1.03 . . 1 . . . . . . . . 5870 1 39 . 1 1 1 1 BLM HNM H 1 8.35 . . 1 . . . . . . . . 5870 1 40 . 1 1 1 1 BLM H2E H 1 3.17 . . 1 . . . . . . . . 5870 1 41 . 1 1 1 1 BLM H2X H 1 3.17 . . 1 . . . . . . . . 5870 1 42 . 1 1 1 1 BLM H1E H 1 3.54 . . 1 . . . . . . . . 5870 1 43 . 1 1 1 1 BLM H1X H 1 3.54 . . 1 . . . . . . . . 5870 1 44 . 1 1 1 1 BLM H44 H 1 8.11 . . 1 . . . . . . . . 5870 1 45 . 1 1 1 1 BLM H47 H 1 7.88 . . 1 . . . . . . . . 5870 1 46 . 1 1 1 1 BLM 1H50 H 1 3.59 . . 1 . . . . . . . . 5870 1 47 . 1 1 1 1 BLM 2H50 H 1 3.59 . . 1 . . . . . . . . 5870 1 48 . 1 1 1 1 BLM 1H51 H 1 2.15 . . 1 . . . . . . . . 5870 1 49 . 1 1 1 1 BLM 2H51 H 1 2.15 . . 1 . . . . . . . . 5870 1 50 . 1 1 1 1 BLM 1H52 H 1 3.42 . . 1 . . . . . . . . 5870 1 51 . 1 1 1 1 BLM 2H52 H 1 3.42 . . 1 . . . . . . . . 5870 1 52 . 1 1 1 1 BLM 1H55 H 1 2.86 . . 1 . . . . . . . . 5870 1 53 . 1 1 1 1 BLM 2H55 H 1 2.86 . . 1 . . . . . . . . 5870 1 54 . 1 1 1 1 BLM 3H55 H 1 2.86 . . 1 . . . . . . . . 5870 1 55 . 1 1 1 1 BLM 1H61 H 1 3.49 . . 2 . . . . . . . . 5870 1 56 . 1 1 1 1 BLM 2H61 H 1 3.39 . . 2 . . . . . . . . 5870 1 57 . 1 1 1 1 BLM H60 H 1 3.99 . . 1 . . . . . . . . 5870 1 58 . 1 1 1 1 BLM H63 H 1 5.20 . . 1 . . . . . . . . 5870 1 59 . 1 1 1 1 BLM H57 H 1 3.96 . . 1 . . . . . . . . 5870 1 60 . 1 1 1 1 BLM H58 H 1 4.05 . . 1 . . . . . . . . 5870 1 61 . 1 1 1 1 BLM H59 H 1 3.76 . . 1 . . . . . . . . 5870 1 62 . 1 1 1 1 BLM H69 H 1 3.87 . . 1 . . . . . . . . 5870 1 63 . 1 1 1 1 BLM H68 H 1 4.51 . . 1 . . . . . . . . 5870 1 64 . 1 1 1 1 BLM H67 H 1 3.68 . . 1 . . . . . . . . 5870 1 65 . 1 1 1 1 BLM H65 H 1 3.69 . . 1 . . . . . . . . 5870 1 66 . 1 1 1 1 BLM H64 H 1 4.96 . . 1 . . . . . . . . 5870 1 67 . 1 1 1 1 BLM 1HNQ H 1 6.39 . . 2 . . . . . . . . 5870 1 68 . 1 1 1 1 BLM 2HNQ H 1 6.09 . . 2 . . . . . . . . 5870 1 69 . 1 1 1 1 BLM 1H66 H 1 3.86 . . 2 . . . . . . . . 5870 1 70 . 1 1 1 1 BLM 2H66 H 1 3.70 . . 2 . . . . . . . . 5870 1 stop_ save_