data_18085 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Alvinellacin ; _BMRB_accession_number 18085 _BMRB_flat_file_name bmr18085.str _Entry_type original _Submission_date 2011-11-16 _Accession_date 2011-11-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Strucuture of Alvinellacin' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jung Sascha . . 2 Tasiemski Aurelie . . 3 Leippe Matthias . . 4 Groetzinger Joachim . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-12-17 original author . stop_ _Original_release_date 2012-12-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of Alvinellacin' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jung Sascha . . 2 Tasiemski Aurelie . . 3 Leippe Matthias . . 4 Hecht Oliver . . 5 Soennichsen Frank . . 6 Groetzinger Joachim . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Alvinellacin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Alvinellacin $Alvinellacin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Alvinellacin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2611.172 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; RGCYTRCWKVGRNGRVCMRV CT ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 GLY 3 CYS 4 TYR 5 THR 6 ARG 7 CYS 8 TRP 9 LYS 10 VAL 11 GLY 12 ARG 13 ASN 14 GLY 15 ARG 16 VAL 17 CYS 18 MET 19 ARG 20 VAL 21 CYS 22 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LLR "Nmr Structure Of Alvinellacin" 100.00 22 100.00 100.00 2.09e-05 GB AHY21741 "preproalvinellacin [Alvinella pompejana]" 100.00 208 100.00 100.00 1.11e-08 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide Alvinellacin 3 CYS SG Alvinellacin 21 CYS SG single disulfide Alvinellacin 7 CYS SG Alvinellacin 17 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Alvinellacin 'Segmented worms' 6376 Eukaryota Metazoa Alvinella pompejana stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Alvinellacin 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Alvinellacin 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '1% acetic acid' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 283 . K pH 2.8 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Alvinellacin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ARG HA H 4.0880 . 1 2 1 1 ARG HB3 H 1.9140 . 2 3 1 1 ARG HG3 H 1.6430 . 2 4 2 2 GLY H H 8.6620 . 1 5 2 2 GLY HA2 H 4.0740 . 2 6 2 2 GLY HA3 H 4.2370 . 2 7 3 3 CYS H H 8.5800 . 1 8 3 3 CYS HA H 5.7680 . 1 9 3 3 CYS HB2 H 2.5430 . 2 10 3 3 CYS HB3 H 3.0250 . 2 11 4 4 TYR H H 9.0600 . 1 12 4 4 TYR HA H 4.8500 . 1 13 4 4 TYR HB3 H 3.0080 . 2 14 4 4 TYR HD2 H 6.6580 . 3 15 4 4 TYR HE2 H 6.9480 . 3 16 5 5 THR H H 8.8980 . 1 17 5 5 THR HA H 4.8450 . 1 18 5 5 THR HB H 3.9450 . 1 19 5 5 THR HG2 H 1.0670 . 1 20 6 6 ARG H H 8.9920 . 1 21 6 6 ARG HA H 4.7320 . 1 22 6 6 ARG HB3 H 1.7670 . 2 23 7 7 CYS H H 8.7570 . 1 24 7 7 CYS HA H 5.8680 . 1 25 7 7 CYS HB2 H 2.5710 . 2 26 7 7 CYS HB3 H 2.9340 . 2 27 8 8 TRP H H 9.2280 . 1 28 8 8 TRP HB2 H 3.1680 . 2 29 8 8 TRP HB3 H 3.3470 . 2 30 8 8 TRP HE3 H 7.2500 . 1 31 8 8 TRP HZ2 H 7.2980 . 1 32 8 8 TRP HZ3 H 6.8090 . 1 33 8 8 TRP HH2 H 6.9970 . 1 34 9 9 LYS H H 8.5220 . 1 35 9 9 LYS HA H 4.5900 . 1 36 9 9 LYS HB2 H 1.7220 . 2 37 9 9 LYS HB3 H 1.8470 . 2 38 9 9 LYS HD3 H 1.4690 . 2 39 10 10 VAL H H 7.7510 . 1 40 10 10 VAL HA H 4.2940 . 1 41 10 10 VAL HB H 1.8000 . 1 42 10 10 VAL HG1 H 0.8310 . 2 43 11 11 GLY H H 8.7140 . 1 44 11 11 GLY HA2 H 3.7510 . 2 45 11 11 GLY HA3 H 3.9580 . 2 46 12 12 ARG H H 8.6860 . 1 47 12 12 ARG HA H 4.1310 . 1 48 13 13 ASN H H 8.4790 . 1 49 13 13 ASN HA H 4.8550 . 1 50 13 13 ASN HB2 H 2.7110 . 2 51 13 13 ASN HB3 H 2.8360 . 2 52 14 14 GLY H H 7.8670 . 1 53 14 14 GLY HA2 H 3.8520 . 2 54 14 14 GLY HA3 H 4.2910 . 2 55 15 15 ARG H H 8.4990 . 1 56 15 15 ARG HA H 4.9660 . 1 57 15 15 ARG HB3 H 1.6010 . 2 58 15 15 ARG HG3 H 1.3460 . 2 59 16 16 VAL H H 8.5320 . 1 60 16 16 VAL HA H 4.1290 . 1 61 16 16 VAL HB H 1.1540 . 1 62 16 16 VAL HG1 H 0.5050 . 2 63 16 16 VAL HG2 H 0.6330 . 2 64 17 17 CYS H H 8.2560 . 1 65 17 17 CYS HA H 5.5260 . 1 66 17 17 CYS HB2 H 2.5720 . 2 67 17 17 CYS HB3 H 2.7600 . 2 68 18 18 MET H H 9.3310 . 1 69 18 18 MET HA H 4.7050 . 1 70 18 18 MET HB3 H 2.0970 . 2 71 18 18 MET HG2 H 2.5640 . 2 72 19 19 ARG H H 8.6900 . 1 73 19 19 ARG HA H 4.7150 . 1 74 20 20 VAL H H 9.0960 . 1 75 20 20 VAL HA H 4.1770 . 1 76 20 20 VAL HB H 1.3970 . 1 77 20 20 VAL HG1 H 0.7320 . 2 78 21 21 CYS H H 8.8010 . 1 79 21 21 CYS HA H 5.3970 . 1 80 21 21 CYS HB2 H 2.9020 . 2 81 21 21 CYS HB3 H 3.0410 . 2 82 22 22 THR H H 8.3280 . 1 83 22 22 THR HG2 H 1.1970 . 1 stop_ save_