data_11537 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of actinomycin ; _BMRB_accession_number 11537 _BMRB_flat_file_name bmr11537.str _Entry_type original _Submission_date 2013-10-16 _Accession_date 2013-10-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Umetsu Yoshitaka . . 2 Ohki Shinya . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 175 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-20 original author . stop_ _Original_release_date 2014-10-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of actinomycin' _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 Umetsu Yoshitaka . . 2 Ohki Shinya . . 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 actinomycin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4078.634 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; GFGCPWNAYECDRHCVSKGY TGGNCRGKIRQTCHCY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PHE 3 3 GLY 4 4 CYS 5 5 PRO 6 6 TRP 7 7 ASN 8 8 ALA 9 9 TYR 10 10 GLU 11 11 CYS 12 12 ASP 13 13 ARG 14 14 HIS 15 15 CYS 16 16 VAL 17 17 SER 18 18 LYS 19 19 GLY 20 20 TYR 21 21 THR 22 22 GLY 23 23 GLY 24 24 ASN 25 25 CYS 26 26 ARG 27 27 GLY 28 28 LYS 29 29 ILE 30 30 ARG 31 31 GLN 32 32 THR 33 33 CYS 34 34 HIS 35 35 CYS 36 36 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 2RU0 "Solution Structure Of Actinomycesin" 97.22 36 100.00 100.00 2.93e-16 GB EFW28532 "arthropod defensin [Actinomyces sp. oral taxon 171 str. F0337]" 100.00 66 100.00 100.00 4.16e-18 REF WP_009393172 "arthropod defensin [Actinomyces sp. oral taxon 171]" 100.00 66 100.00 100.00 4.16e-18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Actinomyces sp.' 29317 Bacteria . Actinomyces sp. 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 $entity '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 $entity 2 mM 'natural abundance' D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 . pH pressure 1 . atm temperature 303 . K 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 TOCSY' '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 entity _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 GLY HA2 H 3.688 0.02 1 2 1 1 GLY HA3 H 3.688 0.02 1 3 2 2 PHE H H 8.501 0.02 1 4 2 2 PHE HA H 3.963 0.02 1 5 2 2 PHE HB2 H 2.980 0.02 2 6 2 2 PHE HB3 H 2.739 0.02 2 7 2 2 PHE HD1 H 6.872 0.02 3 8 2 2 PHE HD2 H 6.872 0.02 3 9 3 3 GLY H H 7.991 0.02 1 10 3 3 GLY HA2 H 4.518 0.02 2 11 3 3 GLY HA3 H 3.473 0.02 2 12 4 4 CYS H H 7.604 0.02 1 13 4 4 CYS HA H 4.283 0.02 1 14 4 4 CYS HB2 H 3.738 0.02 2 15 4 4 CYS HB3 H 2.571 0.02 2 16 5 5 PRO HA H 4.627 0.02 1 17 5 5 PRO HB2 H 2.204 0.02 2 18 5 5 PRO HB3 H 1.499 0.02 2 19 5 5 PRO HG2 H 1.445 0.02 2 20 5 5 PRO HG3 H 0.483 0.02 2 21 5 5 PRO HD2 H 2.772 0.02 2 22 5 5 PRO HD3 H 3.014 0.02 2 23 6 6 TRP H H 7.111 0.02 1 24 6 6 TRP HA H 4.648 0.02 1 25 6 6 TRP HB2 H 3.558 0.02 2 26 6 6 TRP HB3 H 3.272 0.02 2 27 6 6 TRP HD1 H 7.320 0.02 1 28 6 6 TRP HE1 H 10.295 0.02 1 29 6 6 TRP HE3 H 7.264 0.02 1 30 6 6 TRP HZ2 H 7.538 0.02 1 31 6 6 TRP HZ3 H 7.177 0.02 1 32 6 6 TRP HH2 H 7.683 0.02 1 33 7 7 ASN H H 8.698 0.02 1 34 7 7 ASN HA H 5.055 0.02 1 35 7 7 ASN HB2 H 3.061 0.02 2 36 7 7 ASN HB3 H 2.558 0.02 2 37 8 8 ALA H H 8.420 0.02 1 38 8 8 ALA HA H 3.918 0.02 1 39 8 8 ALA HB H 1.522 0.02 1 40 9 9 TYR H H 8.390 0.02 1 41 9 9 TYR HA H 4.414 0.02 1 42 9 9 TYR HB2 H 3.143 0.02 2 43 9 9 TYR HB3 H 3.278 0.02 2 44 10 10 GLU H H 7.596 0.02 1 45 10 10 GLU HA H 3.905 0.02 1 46 10 10 GLU HB2 H 2.132 0.02 1 47 10 10 GLU HB3 H 2.132 0.02 1 48 10 10 GLU HG2 H 2.442 0.02 2 49 10 10 GLU HG3 H 2.256 0.02 2 50 11 11 CYS H H 7.095 0.02 1 51 11 11 CYS HA H 4.668 0.02 1 52 11 11 CYS HB2 H 3.602 0.02 2 53 11 11 CYS HB3 H 2.693 0.02 2 54 12 12 ASP H H 8.296 0.02 1 55 12 12 ASP HA H 3.920 0.02 1 56 12 12 ASP HB2 H 3.036 0.02 2 57 12 12 ASP HB3 H 2.989 0.02 2 58 13 13 ARG H H 8.555 0.02 1 59 13 13 ARG HA H 3.801 0.02 1 60 13 13 ARG HB2 H 1.779 0.02 1 61 13 13 ARG HB3 H 1.779 0.02 1 62 13 13 ARG HG2 H 1.529 0.02 2 63 13 13 ARG HG3 H 1.314 0.02 2 64 13 13 ARG HD2 H 3.065 0.02 1 65 13 13 ARG HD3 H 3.065 0.02 1 66 14 14 HIS H H 8.306 0.02 1 67 14 14 HIS HA H 4.262 0.02 1 68 14 14 HIS HB2 H 3.200 0.02 2 69 14 14 HIS HB3 H 3.484 0.02 2 70 14 14 HIS HD2 H 6.600 0.02 1 71 15 15 CYS H H 8.250 0.02 1 72 15 15 CYS HA H 3.854 0.02 1 73 15 15 CYS HB2 H 2.387 0.02 1 74 15 15 CYS HB3 H 2.387 0.02 1 75 16 16 VAL H H 8.488 0.02 1 76 16 16 VAL HA H 4.069 0.02 1 77 16 16 VAL HB H 1.904 0.02 1 78 16 16 VAL HG1 H 0.902 0.02 1 79 16 16 VAL HG2 H 0.851 0.02 1 80 17 17 SER H H 8.092 0.02 1 81 17 17 SER HA H 4.286 0.02 1 82 17 17 SER HB2 H 3.998 0.02 1 83 17 17 SER HB3 H 3.998 0.02 1 84 18 18 LYS H H 7.111 0.02 1 85 18 18 LYS HA H 4.430 0.02 1 86 18 18 LYS HB2 H 2.196 0.02 1 87 18 18 LYS HB3 H 2.196 0.02 1 88 18 18 LYS HG2 H 1.223 0.02 1 89 18 18 LYS HG3 H 1.223 0.02 1 90 18 18 LYS HD2 H 1.784 0.02 2 91 18 18 LYS HD3 H 1.481 0.02 2 92 18 18 LYS HE2 H 2.877 0.02 1 93 18 18 LYS HE3 H 2.877 0.02 1 94 19 19 GLY H H 7.845 0.02 1 95 19 19 GLY HA2 H 4.070 0.02 2 96 19 19 GLY HA3 H 3.650 0.02 2 97 20 20 TYR H H 7.549 0.02 1 98 20 20 TYR HA H 4.491 0.02 1 99 20 20 TYR HB2 H 2.104 0.02 2 100 20 20 TYR HB3 H 3.628 0.02 2 101 20 20 TYR HD1 H 6.995 0.02 3 102 20 20 TYR HD2 H 6.995 0.02 3 103 20 20 TYR HE1 H 6.646 0.02 3 104 20 20 TYR HE2 H 6.646 0.02 3 105 21 21 THR H H 8.892 0.02 1 106 21 21 THR HA H 4.119 0.02 1 107 21 21 THR HB H 4.042 0.02 1 108 21 21 THR HG2 H 1.299 0.02 1 109 22 22 GLY H H 7.350 0.02 1 110 22 22 GLY HA2 H 3.630 0.02 2 111 22 22 GLY HA3 H 3.568 0.02 2 112 23 23 GLY H H 7.820 0.02 1 113 23 23 GLY HA2 H 5.044 0.02 2 114 23 23 GLY HA3 H 3.826 0.02 2 115 24 24 ASN H H 9.036 0.02 1 116 24 24 ASN HA H 4.812 0.02 1 117 24 24 ASN HB2 H 3.089 0.02 2 118 24 24 ASN HB3 H 3.007 0.02 2 119 24 24 ASN HD21 H 6.502 0.02 2 120 24 24 ASN HD22 H 6.852 0.02 2 121 25 25 CYS H H 8.735 0.02 1 122 25 25 CYS HA H 5.490 0.02 1 123 25 25 CYS HB2 H 3.553 0.02 2 124 25 25 CYS HB3 H 2.756 0.02 2 125 26 26 ARG H H 9.433 0.02 1 126 26 26 ARG HA H 4.821 0.02 1 127 26 26 ARG HB2 H 1.919 0.02 2 128 26 26 ARG HB3 H 1.624 0.02 2 129 26 26 ARG HG2 H 1.521 0.02 1 130 26 26 ARG HG3 H 1.521 0.02 1 131 26 26 ARG HD2 H 3.085 0.02 2 132 26 26 ARG HD3 H 2.848 0.02 2 133 27 27 GLY H H 8.233 0.02 1 134 27 27 GLY HA2 H 3.753 0.02 1 135 27 27 GLY HA3 H 3.753 0.02 1 136 28 28 LYS H H 8.703 0.02 1 137 28 28 LYS HA H 4.013 0.02 1 138 28 28 LYS HB2 H 1.860 0.02 2 139 28 28 LYS HB3 H 1.815 0.02 2 140 28 28 LYS HG2 H 1.515 0.02 2 141 28 28 LYS HG3 H 1.444 0.02 2 142 28 28 LYS HD2 H 1.703 0.02 1 143 28 28 LYS HD3 H 1.703 0.02 1 144 28 28 LYS HE2 H 2.993 0.02 1 145 28 28 LYS HE3 H 2.993 0.02 1 146 29 29 ILE HB H 2.065 0.02 1 147 29 29 ILE HG12 H 1.253 0.02 1 148 29 29 ILE HG13 H 1.253 0.02 1 149 29 29 ILE HG2 H 0.898 0.02 1 150 29 29 ILE HD1 H 0.806 0.02 1 151 32 32 THR H H 8.484 0.02 1 152 32 32 THR HA H 4.274 0.02 1 153 32 32 THR HB H 3.883 0.02 1 154 32 32 THR HG2 H 1.104 0.02 1 155 33 33 CYS H H 8.964 0.02 1 156 33 33 CYS HA H 5.047 0.02 1 157 33 33 CYS HB2 H 3.234 0.02 2 158 33 33 CYS HB3 H 2.705 0.02 2 159 34 34 HIS H H 9.610 0.02 1 160 34 34 HIS HA H 4.821 0.02 1 161 34 34 HIS HB2 H 2.850 0.02 2 162 34 34 HIS HB3 H 3.449 0.02 2 163 34 34 HIS HD2 H 7.236 0.02 1 164 35 35 CYS H H 8.230 0.02 1 165 35 35 CYS HA H 5.096 0.02 1 166 35 35 CYS HB2 H 1.238 0.02 2 167 35 35 CYS HB3 H 1.856 0.02 2 168 36 36 TYR H H 8.016 0.02 1 169 36 36 TYR HA H 4.593 0.02 1 170 36 36 TYR HB2 H 3.151 0.02 2 171 36 36 TYR HB3 H 2.556 0.02 2 172 36 36 TYR HD1 H 6.850 0.02 3 173 36 36 TYR HD2 H 6.850 0.02 3 174 36 36 TYR HE1 H 7.542 0.02 3 175 36 36 TYR HE2 H 7.542 0.02 3 stop_ save_