data_0 # _entry.id 0 # _struct_asym.id A _struct_asym.entity_id 0 # _entity_poly.entity_id 0 _entity_poly.type polypeptide(L) _entity_poly.pdbx_strand_id A # _entity.id 0 _entity.type polymer # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 0 1 MET 0 2 SER 0 3 HIS 0 4 ARG 0 5 THR 0 6 ASP 0 7 GLU 0 8 VAL 0 9 PRO 0 10 ASP 0 11 ILE 0 12 GLY 0 13 SER 0 14 ASP 0 15 LEU 0 16 ASP 0 17 LEU # loop_ _chem_comp.id _chem_comp.type _chem_comp.name ALA 'L-peptide linking' ALANINE ARG 'L-peptide linking' ARGININE ASN 'L-peptide linking' ASPARAGINE ASP 'L-peptide linking' 'ASPARTIC ACID' CYS 'L-peptide linking' CYSTEINE GLN 'L-peptide linking' GLUTAMINE GLU 'L-peptide linking' 'GLUTAMIC ACID' HIS 'L-peptide linking' HISTIDINE ILE 'L-peptide linking' ISOLEUCINE LEU 'L-peptide linking' LEUCINE LYS 'L-peptide linking' LYSINE MET 'L-peptide linking' METHIONINE PHE 'L-peptide linking' PHENYLALANINE PRO 'L-peptide linking' PROLINE SER 'L-peptide linking' SERINE THR 'L-peptide linking' THREONINE TRP 'L-peptide linking' TRYPTOPHAN TYR 'L-peptide linking' TYROSINE VAL 'L-peptide linking' VALINE GLY 'peptide linking' GLYCINE # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . MET A 0 1 . -21.860 -0.869 15.406 1.00 55.59 1 A 1 ATOM 2 C CA . MET A 0 1 . -21.548 -0.682 13.976 1.00 55.59 1 A 1 ATOM 3 C C . MET A 0 1 . -20.038 -0.600 13.870 1.00 55.59 1 A 1 ATOM 4 C CB . MET A 0 1 . -22.225 0.587 13.428 1.00 55.59 1 A 1 ATOM 5 O O . MET A 0 1 . -19.471 0.441 14.164 1.00 55.59 1 A 1 ATOM 6 C CG . MET A 0 1 . -23.743 0.410 13.296 1.00 55.59 1 A 1 ATOM 7 S SD . MET A 0 1 . -24.621 1.970 13.043 1.00 55.59 1 A 1 ATOM 8 C CE . MET A 0 1 . -26.326 1.373 12.888 1.00 55.59 1 A 1 ATOM 9 N N . SER A 0 2 . -19.379 -1.727 13.607 1.00 66.15 2 A 1 ATOM 10 C CA . SER A 0 2 . -17.928 -1.743 13.416 1.00 66.15 2 A 1 ATOM 11 C C . SER A 0 2 . -17.658 -1.294 11.988 1.00 66.15 2 A 1 ATOM 12 C CB . SER A 0 2 . -17.346 -3.135 13.689 1.00 66.15 2 A 1 ATOM 13 O O . SER A 0 2 . -17.903 -2.052 11.052 1.00 66.15 2 A 1 ATOM 14 O OG . SER A 0 2 . -17.672 -3.534 15.009 1.00 66.15 2 A 1 ATOM 15 N N . HIS A 0 3 . -17.238 -0.043 11.818 1.00 65.86 3 A 1 ATOM 16 C CA . HIS A 0 3 . -16.748 0.445 10.536 1.00 65.86 3 A 1 ATOM 17 C C . HIS A 0 3 . -15.440 -0.292 10.260 1.00 65.86 3 A 1 ATOM 18 C CB . HIS A 0 3 . -16.590 1.972 10.585 1.00 65.86 3 A 1 ATOM 19 O O . HIS A 0 3 . -14.433 -0.043 10.917 1.00 65.86 3 A 1 ATOM 20 C CG . HIS A 0 3 . -17.910 2.675 10.781 1.00 65.86 3 A 1 ATOM 21 C CD2 . HIS A 0 3 . -18.477 3.045 11.972 1.00 65.86 3 A 1 ATOM 22 N ND1 . HIS A 0 3 . -18.804 3.008 9.788 1.00 65.86 3 A 1 ATOM 23 C CE1 . HIS A 0 3 . -19.879 3.567 10.366 1.00 65.86 3 A 1 ATOM 24 N NE2 . HIS A 0 3 . -19.736 3.591 11.701 1.00 65.86 3 A 1 ATOM 25 N N . ARG A 0 4 . -15.490 -1.281 9.365 1.00 65.64 4 A 1 ATOM 26 C CA . ARG A 0 4 . -14.292 -1.911 8.821 1.00 65.64 4 A 1 ATOM 27 C C . ARG A 0 4 . -13.604 -0.871 7.953 1.00 65.64 4 A 1 ATOM 28 C CB . ARG A 0 4 . -14.646 -3.176 8.026 1.00 65.64 4 A 1 ATOM 29 O O . ARG A 0 4 . -14.000 -0.655 6.816 1.00 65.64 4 A 1 ATOM 30 C CG . ARG A 0 4 . -14.968 -4.345 8.962 1.00 65.64 4 A 1 ATOM 31 C CD . ARG A 0 4 . -15.124 -5.640 8.162 1.00 65.64 4 A 1 ATOM 32 N NE . ARG A 0 4 . -15.079 -6.812 9.056 1.00 65.64 4 A 1 ATOM 33 N NH1 . ARG A 0 4 . -16.555 -8.163 7.932 1.00 65.64 4 A 1 ATOM 34 N NH2 . ARG A 0 4 . -15.517 -8.928 9.756 1.00 65.64 4 A 1 ATOM 35 C CZ . ARG A 0 4 . -15.719 -7.954 8.911 1.00 65.64 4 A 1 ATOM 36 N N . THR A 0 5 . -12.604 -0.215 8.517 1.00 67.51 5 A 1 ATOM 37 C CA . THR A 0 5 . -11.648 0.674 7.845 1.00 67.51 5 A 1 ATOM 38 C C . THR A 0 5 . -10.680 -0.111 6.940 1.00 67.51 5 A 1 ATOM 39 C CB . THR A 0 5 . -10.895 1.545 8.884 1.00 67.51 5 A 1 ATOM 40 O O . THR A 0 5 . -9.525 0.265 6.795 1.00 67.51 5 A 1 ATOM 41 C CG2 . THR A 0 5 . -11.132 3.035 8.649 1.00 67.51 5 A 1 ATOM 42 O OG1 . THR A 0 5 . -11.313 1.291 10.215 1.00 67.51 5 A 1 ATOM 43 N N . ASP A 0 6 . -11.147 -1.215 6.344 1.00 64.73 6 A 1 ATOM 44 C CA . ASP A 0 6 . -10.375 -2.078 5.438 1.00 64.73 6 A 1 ATOM 45 C C . ASP A 0 6 . -10.500 -1.633 3.973 1.00 64.73 6 A 1 ATOM 46 C CB . ASP A 0 6 . -10.803 -3.547 5.603 1.00 64.73 6 A 1 ATOM 47 O O . ASP A 0 6 . -9.972 -2.278 3.072 1.00 64.73 6 A 1 ATOM 48 C CG . ASP A 0 6 . -10.507 -4.122 6.990 1.00 64.73 6 A 1 ATOM 49 O OD1 . ASP A 0 6 . -9.386 -3.910 7.501 1.00 64.73 6 A 1 ATOM 50 O OD2 . ASP A 0 6 . -11.423 -4.784 7.544 1.00 64.73 6 A 1 ATOM 51 N N . GLU A 0 7 . -11.183 -0.520 3.716 1.00 63.19 7 A 1 ATOM 52 C CA . GLU A 0 7 . -11.109 0.168 2.435 1.00 63.19 7 A 1 ATOM 53 C C . GLU A 0 7 . -9.968 1.179 2.535 1.00 63.19 7 A 1 ATOM 54 C CB . GLU A 0 7 . -12.487 0.738 2.073 1.00 63.19 7 A 1 ATOM 55 O O . GLU A 0 7 . -10.164 2.363 2.807 1.00 63.19 7 A 1 ATOM 56 C CG . GLU A 0 7 . -12.614 1.072 0.579 1.00 63.19 7 A 1 ATOM 57 C CD . GLU A 0 7 . -14.075 1.342 0.171 1.00 63.19 7 A 1 ATOM 58 O OE1 . GLU A 0 7 . -14.375 1.205 -1.036 1.00 63.19 7 A 1 ATOM 59 O OE2 . GLU A 0 7 . -14.900 1.657 1.063 1.00 63.19 7 A 1 ATOM 60 N N . VAL A 0 8 . -8.736 0.678 2.409 1.00 67.42 8 A 1 ATOM 61 C CA . VAL A 0 8 . -7.608 1.541 2.053 1.00 67.42 8 A 1 ATOM 62 C C . VAL A 0 8 . -7.997 2.152 0.706 1.00 67.42 8 A 1 ATOM 63 C CB . VAL A 0 8 . -6.288 0.752 1.941 1.00 67.42 8 A 1 ATOM 64 O O . VAL A 0 8 . -8.148 1.388 -0.250 1.00 67.42 8 A 1 ATOM 65 C CG1 . VAL A 0 8 . -5.113 1.659 1.547 1.00 67.42 8 A 1 ATOM 66 C CG2 . VAL A 0 8 . -5.933 0.083 3.276 1.00 67.42 8 A 1 ATOM 67 N N . PRO A 0 9 . -8.226 3.477 0.609 1.00 66.75 9 A 1 ATOM 68 C CA . PRO A 0 9 . -8.504 4.083 -0.679 1.00 66.75 9 A 1 ATOM 69 C C . PRO A 0 9 . -7.297 3.795 -1.560 1.00 66.75 9 A 1 ATOM 70 C CB . PRO A 0 9 . -8.735 5.573 -0.414 1.00 66.75 9 A 1 ATOM 71 O O . PRO A 0 9 . -6.159 3.993 -1.132 1.00 66.75 9 A 1 ATOM 72 C CG . PRO A 0 9 . -7.974 5.827 0.886 1.00 66.75 9 A 1 ATOM 73 C CD . PRO A 0 9 . -8.064 4.497 1.633 1.00 66.75 9 A 1 ATOM 74 N N . ASP A 0 10 . -7.554 3.242 -2.740 1.00 67.01 10 A 1 ATOM 75 C CA . ASP A 0 10 . -6.541 2.825 -3.696 1.00 67.01 10 A 1 ATOM 76 C C . ASP A 0 10 . -5.686 4.046 -4.078 1.00 67.01 10 A 1 ATOM 77 C CB . ASP A 0 10 . -7.260 2.150 -4.881 1.00 67.01 10 A 1 ATOM 78 O O . ASP A 0 10 . -6.036 4.837 -4.957 1.00 67.01 10 A 1 ATOM 79 C CG . ASP A 0 10 . -6.354 1.278 -5.755 1.00 67.01 10 A 1 ATOM 80 O OD1 . ASP A 0 10 . -5.182 1.069 -5.363 1.00 67.01 10 A 1 ATOM 81 O OD2 . ASP A 0 10 . -6.858 0.802 -6.795 1.00 67.01 10 A 1 ATOM 82 N N . ILE A 0 11 . -4.576 4.226 -3.352 1.00 67.82 11 A 1 ATOM 83 C CA . ILE A 0 11 . -3.586 5.314 -3.468 1.00 67.82 11 A 1 ATOM 84 C C . ILE A 0 11 . -2.937 5.350 -4.875 1.00 67.82 11 A 1 ATOM 85 C CB . ILE A 0 11 . -2.597 5.198 -2.260 1.00 67.82 11 A 1 ATOM 86 O O . ILE A 0 11 . -2.094 6.196 -5.153 1.00 67.82 11 A 1 ATOM 87 C CG1 . ILE A 0 11 . -3.208 5.883 -1.010 1.00 67.82 11 A 1 ATOM 88 C CG2 . ILE A 0 11 . -1.178 5.755 -2.481 1.00 67.82 11 A 1 ATOM 89 C CD1 . ILE A 0 11 . -2.575 5.468 0.328 1.00 67.82 11 A 1 ATOM 90 N N . GLY A 0 12 . -3.343 4.468 -5.793 1.00 62.97 12 A 1 ATOM 91 C CA . GLY A 0 12 . -2.825 4.360 -7.154 1.00 62.97 12 A 1 ATOM 92 C C . GLY A 0 12 . -3.713 4.893 -8.284 1.00 62.97 12 A 1 ATOM 93 O O . GLY A 0 12 . -3.282 4.781 -9.426 1.00 62.97 12 A 1 ATOM 94 N N . SER A 0 13 . -4.914 5.437 -8.033 1.00 66.81 13 A 1 ATOM 95 C CA . SER A 0 13 . -5.805 5.858 -9.143 1.00 66.81 13 A 1 ATOM 96 C C . SER A 0 13 . -5.638 7.305 -9.629 1.00 66.81 13 A 1 ATOM 97 C CB . SER A 0 13 . -7.276 5.553 -8.849 1.00 66.81 13 A 1 ATOM 98 O O . SER A 0 13 . -6.032 7.594 -10.751 1.00 66.81 13 A 1 ATOM 99 O OG . SER A 0 13 . -7.790 6.355 -7.805 1.00 66.81 13 A 1 ATOM 100 N N . ASP A 0 14 . -5.027 8.186 -8.831 1.00 68.49 14 A 1 ATOM 101 C CA . ASP A 0 14 . -4.838 9.618 -9.149 1.00 68.49 14 A 1 ATOM 102 C C . ASP A 0 14 . -3.378 9.954 -9.513 1.00 68.49 14 A 1 ATOM 103 C CB . ASP A 0 14 . -5.376 10.469 -7.986 1.00 68.49 14 A 1 ATOM 104 O O . ASP A 0 14 . -2.905 11.075 -9.348 1.00 68.49 14 A 1 ATOM 105 C CG . ASP A 0 14 . -5.529 11.964 -8.315 1.00 68.49 14 A 1 ATOM 106 O OD1 . ASP A 0 14 . -5.966 12.279 -9.443 1.00 68.49 14 A 1 ATOM 107 O OD2 . ASP A 0 14 . -5.326 12.777 -7.381 1.00 68.49 14 A 1 ATOM 108 N N . LEU A 0 15 . -2.616 8.954 -9.967 1.00 72.47 15 A 1 ATOM 109 C CA . LEU A 0 15 . -1.337 9.189 -10.631 1.00 72.47 15 A 1 ATOM 110 C C . LEU A 0 15 . -1.575 9.185 -12.145 1.00 72.47 15 A 1 ATOM 111 C CB . LEU A 0 15 . -0.266 8.202 -10.127 1.00 72.47 15 A 1 ATOM 112 O O . LEU A 0 15 . -1.158 8.268 -12.853 1.00 72.47 15 A 1 ATOM 113 C CG . LEU A 0 15 . 1.161 8.741 -10.355 1.00 72.47 15 A 1 ATOM 114 C CD1 . LEU A 0 15 . 1.561 9.742 -9.263 1.00 72.47 15 A 1 ATOM 115 C CD2 . LEU A 0 15 . 2.182 7.601 -10.321 1.00 72.47 15 A 1 ATOM 116 N N . ASP A 0 16 . -2.293 10.201 -12.623 1.00 72.99 16 A 1 ATOM 117 C CA . ASP A 0 16 . -2.284 10.559 -14.037 1.00 72.99 16 A 1 ATOM 118 C C . ASP A 0 16 . -0.852 10.978 -14.415 1.00 72.99 16 A 1 ATOM 119 C CB . ASP A 0 16 . -3.310 11.671 -14.333 1.00 72.99 16 A 1 ATOM 120 O O . ASP A 0 16 . -0.197 11.735 -13.695 1.00 72.99 16 A 1 ATOM 121 C CG . ASP A 0 16 . -4.763 11.182 -14.458 1.00 72.99 16 A 1 ATOM 122 O OD1 . ASP A 0 16 . -4.962 10.007 -14.851 1.00 72.99 16 A 1 ATOM 123 O OD2 . ASP A 0 16 . -5.673 12.025 -14.285 1.00 72.99 16 A 1 ATOM 124 N N . LEU A 0 17 . -0.352 10.407 -15.514 1.00 57.03 17 A 1 ATOM 125 C CA . LEU A 0 17 . 0.977 10.653 -16.086 1.00 57.03 17 A 1 ATOM 126 C C . LEU A 0 17 . 1.313 12.142 -16.256 1.00 57.03 17 A 1 ATOM 127 C CB . LEU A 0 17 . 1.049 9.938 -17.452 1.00 57.03 17 A 1 ATOM 128 O O . LEU A 0 17 . 0.443 12.892 -16.755 1.00 57.03 17 A 1 ATOM 129 C CG . LEU A 0 17 . 1.069 8.408 -17.396 1.00 57.03 17 A 1 ATOM 130 C CD1 . LEU A 0 17 . 0.848 7.857 -18.805 1.00 57.03 17 A 1 ATOM 131 C CD2 . LEU A 0 17 . 2.416 7.893 -16.885 1.00 57.03 17 A 1 ATOM 132 O OXT . LEU A 0 17 . 2.510 12.445 -16.046 1.00 57.03 17 A 1 # _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.3.9 _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic # loop_ _pdbx_data_usage.id _pdbx_data_usage.type _pdbx_data_usage.details _pdbx_data_usage.url _pdbx_data_usage.name 1 license 'Data in this file is available under a CC-BY-4.0 license.' https://creativecommons.org/licenses/by/4.0/ CC-BY-4.0 2 disclaimer ;ALPHAFOLD DATA, COPYRIGHT (2021) DEEPMIND TECHNOLOGIES LIMITED. THE INFORMATION PROVIDED IS THEORETICAL MODELLING ONLY AND CAUTION SHOULD BE EXERCISED IN ITS USE. IT IS PROVIDED "AS-IS" WITHOUT ANY WARRANTY OF ANY KIND, WHETHER EXPRESSED OR IMPLIED. NO WARRANTY IS GIVEN THAT USE OF THE INFORMATION SHALL NOT INFRINGE THE RIGHTS OF ANY THIRD PARTY. DISCLAIMER: THE INFORMATION IS NOT INTENDED TO BE A SUBSTITUTE FOR PROFESSIONAL MEDICAL ADVICE, DIAGNOSIS, OR TREATMENT, AND DOES NOT CONSTITUTE MEDICAL OR OTHER PROFESSIONAL ADVICE. IT IS AVAILABLE FOR ACADEMIC AND COMMERCIAL PURPOSES, UNDER CC-BY 4.0 LICENCE. ; ? ? # loop_ _audit_author.name _audit_author.pdbx_ordinal 'Jumper, John' 1 'Evans, Richard' 2 'Pritzel, Alexander' 3 'Green, Tim' 4 'Figurnov, Michael' 5 'Ronneberger, Olaf' 6 'Tunyasuvunakool, Kathryn' 7 'Bates, Russ' 8 'Zidek, Augustin' 9 'Potapenko, Anna' 10 'Bridgland, Alex' 11 'Meyer, Clemens' 12 'Kohl, Simon A. A.' 13 'Ballard, Andrew J.' 14 'Cowie, Andrew' 15 'Romera-Paredes, Bernardino' 16 'Nikolov, Stanislav' 17 'Jain, Rishub' 18 'Adler, Jonas' 19 'Back, Trevor' 20 'Petersen, Stig' 21 'Reiman, David' 22 'Clancy, Ellen' 23 'Zielinski, Michal' 24 'Steinegger, Martin' 25 'Pacholska, Michalina' 26 'Berghammer, Tamas' 27 'Silver, David' 28 'Vinyals, Oriol' 29 'Senior, Andrew W.' 30 'Kavukcuoglu, Koray' 31 'Kohli, Pushmeet' 32 'Hassabis, Demis' 33 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Jumper, John' 1 primary 'Evans, Richard' 2 primary 'Pritzel, Alexander' 3 primary 'Green, Tim' 4 primary 'Figurnov, Michael' 5 primary 'Ronneberger, Olaf' 6 primary 'Tunyasuvunakool, Kathryn' 7 primary 'Bates, Russ' 8 primary 'Zidek, Augustin' 9 primary 'Potapenko, Anna' 10 primary 'Bridgland, Alex' 11 primary 'Meyer, Clemens' 12 primary 'Kohl, Simon A. A.' 13 primary 'Ballard, Andrew J.' 14 primary 'Cowie, Andrew' 15 primary 'Romera-Paredes, Bernardino' 16 primary 'Nikolov, Stanislav' 17 primary 'Jain, Rishub' 18 primary 'Adler, Jonas' 19 primary 'Back, Trevor' 20 primary 'Petersen, Stig' 21 primary 'Reiman, David' 22 primary 'Clancy, Ellen' 23 primary 'Zielinski, Michal' 24 primary 'Steinegger, Martin' 25 primary 'Pacholska, Michalina' 26 primary 'Berghammer, Tamas' 27 primary 'Silver, David' 28 primary 'Vinyals, Oriol' 29 primary 'Senior, Andrew W.' 30 primary 'Kavukcuoglu, Koray' 31 primary 'Kohli, Pushmeet' 32 primary 'Hassabis, Demis' 33 # _citation.id primary _citation.title 'Highly accurate protein structure prediction with AlphaFold' _citation.journal_full Nature _citation.journal_volume 596 _citation.page_first 583 _citation.page_last 589 _citation.year 2021 _citation.journal_id_ASTM NATUAS _citation.country UK _citation.journal_id_ISSN 0028-0836 _citation.journal_id_CSD 0006 _citation.book_publisher ? _citation.pdbx_database_id_PubMed 34265844 _citation.pdbx_database_id_DOI 10.1038/s41586-021-03819-2 # _ma_data.id 1 _ma_data.name Model _ma_data.content_type 'model coordinates' # _ma_target_entity_instance.asym_id A _ma_target_entity_instance.entity_id 0 _ma_target_entity_instance.details . # _ma_target_entity.entity_id 0 _ma_target_entity.data_id 1 _ma_target_entity.origin . # _ma_model_list.ordinal_id 1 _ma_model_list.model_id 1 _ma_model_list.model_group_id 1 _ma_model_list.model_name 'Top ranked model' _ma_model_list.model_group_name 'AlphaFold Monomer v2.3.2 model' _ma_model_list.data_id 1 _ma_model_list.model_type 'Ab initio model' # _software.pdbx_ordinal 1 _software.name AlphaFold _software.version v2.3.2 _software.type package _software.description 'Structure prediction' _software.classification other _software.date ? # _ma_software_group.ordinal_id 1 _ma_software_group.group_id 1 _ma_software_group.software_id 1 # loop_ _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id _ma_protocol_step.method_type 1 1 1 'coevolution MSA' 2 1 2 'template search' 3 1 3 modeling # loop_ _ma_qa_metric.id _ma_qa_metric.name _ma_qa_metric.type _ma_qa_metric.mode _ma_qa_metric.software_group_id 1 pLDDT pLDDT global 1 2 pLDDT pLDDT local 1 # _ma_qa_metric_global.ordinal_id 1 _ma_qa_metric_global.model_id 1 _ma_qa_metric_global.metric_id 1 _ma_qa_metric_global.metric_value 65.73 # loop_ _atom_type.symbol C N O S #