# By using this file you agree to the legally binding terms of use found at # https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. # To request access to the AlphaFold 3 model parameters, follow the process set # out at https://github.com/google-deepmind/alphafold3. You may only use these if # received directly from Google. Use is subject to terms of use available at # https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. data_spkb37371 # _entry.id spkb37371 # loop_ _atom_type.symbol C N O S # loop_ _audit_author.name _audit_author.pdbx_ordinal "Google DeepMind" 1 "Isomorphic Labs" 2 # _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.4.5 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_smiles _chem_comp.pdbx_synonyms _chem_comp.type "C3 H7 N O2" 89.093 ALA y ALANINE C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" C([C@@H](C(=O)O)N)C(=O)O ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 LEU y LEUCINE CC(C)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H15 N2 O2" 147.195 LYS y LYSINE C(CC[NH3+])C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C5 H11 N O2" 117.146 VAL y VALINE CC(C)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" # _citation.book_publisher ? _citation.country UK _citation.id primary _citation.journal_full Nature _citation.journal_id_ASTM NATUAS _citation.journal_id_CSD 0006 _citation.journal_id_ISSN 0028-0836 _citation.journal_volume 630 _citation.page_first 493 _citation.page_last 500 _citation.pdbx_database_id_DOI 10.1038/s41586-024-07487-w _citation.pdbx_database_id_PubMed 38718835 _citation.title "Accurate structure prediction of biomolecular interactions with AlphaFold 3" _citation.year 2024 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary "Google DeepMind" 1 primary "Isomorphic Labs" 2 # _entity.id 1 _entity.pdbx_description . _entity.type polymer # _entity_poly.entity_id 1 _entity_poly.pdbx_strand_id A _entity_poly.type polypeptide(L) # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n MET 1 1 n MET 2 1 n VAL 3 1 n LYS 4 1 n PHE 5 1 n VAL 6 1 n LEU 7 1 n VAL 8 1 n ASP 9 1 n SER 10 1 n ALA 11 1 n SER 12 1 n LEU 13 1 n LEU 14 1 n SER 15 1 n VAL 16 1 n SER 17 # _ma_data.content_type "model coordinates" _ma_data.id 1 _ma_data.name Model # _ma_model_list.data_id 1 _ma_model_list.model_group_id 1 _ma_model_list.model_group_name "AlphaFold-beta-20231127 (3.0.0 @ 2025-07-07 23:44:56)" _ma_model_list.model_id 1 _ma_model_list.model_name "Top ranked model" _ma_model_list.model_type "Ab initio model" _ma_model_list.ordinal_id 1 # loop_ _ma_protocol_step.method_type _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id "coevolution MSA" 1 1 1 "template search" 2 1 2 modeling 3 1 3 # loop_ _ma_qa_metric.id _ma_qa_metric.mode _ma_qa_metric.name _ma_qa_metric.software_group_id _ma_qa_metric.type 1 global pLDDT 1 pLDDT 2 local pLDDT 1 pLDDT # _ma_qa_metric_global.metric_id 1 _ma_qa_metric_global.metric_value 85.99 _ma_qa_metric_global.model_id 1 _ma_qa_metric_global.ordinal_id 1 # loop_ _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value _ma_qa_metric_local.model_id _ma_qa_metric_local.ordinal_id A MET 1 2 79.39 1 1 A MET 2 2 81.16 1 2 A VAL 3 2 87.85 1 3 A LYS 4 2 80.89 1 4 A PHE 5 2 84.05 1 5 A VAL 6 2 88.13 1 6 A LEU 7 2 88.55 1 7 A VAL 8 2 90.03 1 8 A ASP 9 2 88.09 1 9 A SER 10 2 89.99 1 10 A ALA 11 2 91.64 1 11 A SER 12 2 88.89 1 12 A LEU 13 2 87.68 1 13 A LEU 14 2 88.63 1 14 A SER 15 2 86.42 1 15 A VAL 16 2 87.29 1 16 A SER 17 2 78.74 1 17 # _ma_software_group.group_id 1 _ma_software_group.ordinal_id 1 _ma_software_group.software_id 1 # _ma_target_entity.data_id 1 _ma_target_entity.entity_id 1 _ma_target_entity.origin . # _ma_target_entity_instance.asym_id A _ma_target_entity_instance.details . _ma_target_entity_instance.entity_id 1 # loop_ _pdbx_data_usage.details _pdbx_data_usage.id _pdbx_data_usage.type _pdbx_data_usage.url ;Non-commercial use only, by using this file you agree to the terms of use found at https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. To request access to the AlphaFold 3 model parameters, follow the process set out at https://github.com/google-deepmind/alphafold3. You may only use these if received directly from Google. Use is subject to terms of use available at https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. ; 1 license https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md ;AlphaFold 3 and its output are not intended for, have not been validated for, and are not approved for clinical use. They are provided "as-is" without any warranty of any kind, whether expressed or implied. No warranty is given that use shall not infringe the rights of any third party. ; 2 disclaimer ? # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.hetero _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.seq_id A 1 1 n MET . 1 A 1 A 2 1 n MET . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n LYS . 4 A 4 A 5 1 n PHE . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n ASP . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n SER . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n VAL . 16 A 16 A 17 1 n SER . 17 A 17 # _software.classification other _software.date ? _software.description "Structure prediction" _software.name AlphaFold _software.pdbx_ordinal 1 _software.type package _software.version "AlphaFold-beta-20231127 (9ceee3b5f7825b611ab42eaad843248507ced2da1e745fa3b3d93c6c4ad3ca74)" # _struct_asym.entity_id 1 _struct_asym.id A # 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 1 1 ? -9.848 5.707 9.309 1.00 80.56 1 A 1 ATOM 2 C CA . MET A 1 1 ? -8.382 5.714 9.287 1.00 85.35 1 A 1 ATOM 3 C C . MET A 1 1 ? -7.822 4.639 8.349 1.00 86.09 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.705 4.172 8.533 1.00 83.28 1 A 1 ATOM 5 C CB . MET A 1 1 ? -7.838 5.488 10.700 1.00 80.47 1 A 1 ATOM 6 C CG . MET A 1 1 ? -7.625 6.777 11.459 1.00 76.83 1 A 1 ATOM 7 S SD . MET A 1 1 ? -6.919 6.492 13.082 1.00 74.73 1 A 1 ATOM 8 C CE . MET A 1 1 ? -6.526 8.166 13.561 1.00 67.82 1 A 1 ATOM 9 N N . MET A 1 2 ? -8.611 4.257 7.364 1.00 82.47 2 A 1 ATOM 10 C CA . MET A 1 2 ? -8.176 3.242 6.406 1.00 87.82 2 A 1 ATOM 11 C C . MET A 1 2 ? -7.432 3.867 5.231 1.00 88.59 2 A 1 ATOM 12 O O . MET A 1 2 ? -6.560 3.241 4.633 1.00 85.89 2 A 1 ATOM 13 C CB . MET A 1 2 ? -9.384 2.447 5.897 1.00 83.62 2 A 1 ATOM 14 C CG . MET A 1 2 ? -9.853 1.385 6.865 1.00 77.97 2 A 1 ATOM 15 S SD . MET A 1 2 ? -11.278 0.478 6.252 1.00 75.34 2 A 1 ATOM 16 C CE . MET A 1 2 ? -10.478 -0.815 5.308 1.00 67.56 2 A 1 ATOM 17 N N . VAL A 1 3 ? -7.781 5.101 4.904 1.00 87.99 3 A 1 ATOM 18 C CA . VAL A 1 3 ? -7.133 5.806 3.798 1.00 90.44 3 A 1 ATOM 19 C C . VAL A 1 3 ? -5.633 5.942 4.044 1.00 92.15 3 A 1 ATOM 20 O O . VAL A 1 3 ? -4.824 5.812 3.120 1.00 91.08 3 A 1 ATOM 21 C CB . VAL A 1 3 ? -7.749 7.200 3.592 1.00 87.83 3 A 1 ATOM 22 C CG1 . VAL A 1 3 ? -7.123 7.881 2.382 1.00 81.15 3 A 1 ATOM 23 C CG2 . VAL A 1 3 ? -9.256 7.094 3.412 1.00 84.32 3 A 1 ATOM 24 N N . LYS A 1 4 ? -5.274 6.197 5.285 1.00 85.76 4 A 1 ATOM 25 C CA . LYS A 1 4 ? -3.866 6.341 5.654 1.00 86.30 4 A 1 ATOM 26 C C . LYS A 1 4 ? -3.112 5.040 5.393 1.00 86.11 4 A 1 ATOM 27 O O . LYS A 1 4 ? -1.942 5.055 5.029 1.00 85.95 4 A 1 ATOM 28 C CB . LYS A 1 4 ? -3.754 6.743 7.134 1.00 84.71 4 A 1 ATOM 29 C CG . LYS A 1 4 ? -4.399 5.746 8.084 1.00 79.82 4 A 1 ATOM 30 C CD . LYS A 1 4 ? -3.359 4.821 8.714 1.00 78.80 4 A 1 ATOM 31 C CE . LYS A 1 4 ? -2.696 5.443 9.919 1.00 73.64 4 A 1 ATOM 32 N NZ . LYS A 1 4 ? -1.578 4.615 10.422 1.00 66.91 4 A 1 ATOM 33 N N . PHE A 1 5 ? -3.802 3.923 5.560 1.00 85.59 5 A 1 ATOM 34 C CA . PHE A 1 5 ? -3.217 2.606 5.332 1.00 86.67 5 A 1 ATOM 35 C C . PHE A 1 5 ? -2.859 2.428 3.858 1.00 89.23 5 A 1 ATOM 36 O O . PHE A 1 5 ? -1.804 1.889 3.523 1.00 87.43 5 A 1 ATOM 37 C CB . PHE A 1 5 ? -4.208 1.519 5.770 1.00 85.50 5 A 1 ATOM 38 C CG . PHE A 1 5 ? -3.857 0.156 5.227 1.00 83.98 5 A 1 ATOM 39 C CD1 . PHE A 1 5 ? -2.684 -0.471 5.615 1.00 82.11 5 A 1 ATOM 40 C CD2 . PHE A 1 5 ? -4.699 -0.483 4.332 1.00 82.49 5 A 1 ATOM 41 C CE1 . PHE A 1 5 ? -2.347 -1.724 5.118 1.00 80.74 5 A 1 ATOM 42 C CE2 . PHE A 1 5 ? -4.368 -1.738 3.826 1.00 80.87 5 A 1 ATOM 43 C CZ . PHE A 1 5 ? -3.191 -2.357 4.218 1.00 79.94 5 A 1 ATOM 44 N N . VAL A 1 6 ? -3.747 2.889 2.989 1.00 89.17 6 A 1 ATOM 45 C CA . VAL A 1 6 ? -3.520 2.796 1.550 1.00 89.52 6 A 1 ATOM 46 C C . VAL A 1 6 ? -2.350 3.677 1.132 1.00 90.85 6 A 1 ATOM 47 O O . VAL A 1 6 ? -1.558 3.307 0.261 1.00 89.41 6 A 1 ATOM 48 C CB . VAL A 1 6 ? -4.779 3.199 0.765 1.00 88.17 6 A 1 ATOM 49 C CG1 . VAL A 1 6 ? -4.546 3.051 -0.733 1.00 84.06 6 A 1 ATOM 50 C CG2 . VAL A 1 6 ? -5.968 2.353 1.195 1.00 85.74 6 A 1 ATOM 51 N N . LEU A 1 7 ? -2.245 4.831 1.754 1.00 91.03 7 A 1 ATOM 52 C CA . LEU A 1 7 ? -1.170 5.769 1.450 1.00 91.89 7 A 1 ATOM 53 C C . LEU A 1 7 ? 0.185 5.158 1.795 1.00 92.56 7 A 1 ATOM 54 O O . LEU A 1 7 ? 1.135 5.257 1.015 1.00 91.60 7 A 1 ATOM 55 C CB . LEU A 1 7 ? -1.368 7.069 2.230 1.00 90.55 7 A 1 ATOM 56 C CG . LEU A 1 7 ? -2.599 7.874 1.814 1.00 84.22 7 A 1 ATOM 57 C CD1 . LEU A 1 7 ? -2.851 8.993 2.811 1.00 83.38 7 A 1 ATOM 58 C CD2 . LEU A 1 7 ? -2.397 8.459 0.417 1.00 83.13 7 A 1 ATOM 59 N N . VAL A 1 8 ? 0.254 4.542 2.949 1.00 92.04 8 A 1 ATOM 60 C CA . VAL A 1 8 ? 1.488 3.903 3.402 1.00 92.46 8 A 1 ATOM 61 C C . VAL A 1 8 ? 1.807 2.687 2.541 1.00 93.06 8 A 1 ATOM 62 O O . VAL A 1 8 ? 2.968 2.420 2.227 1.00 91.73 8 A 1 ATOM 63 C CB . VAL A 1 8 ? 1.380 3.484 4.877 1.00 90.48 8 A 1 ATOM 64 C CG1 . VAL A 1 8 ? 2.652 2.777 5.328 1.00 84.07 8 A 1 ATOM 65 C CG2 . VAL A 1 8 ? 1.118 4.694 5.757 1.00 86.37 8 A 1 ATOM 66 N N . ASP A 1 9 ? 0.772 1.963 2.160 1.00 89.84 9 A 1 ATOM 67 C CA . ASP A 1 9 ? 0.935 0.765 1.341 1.00 91.05 9 A 1 ATOM 68 C C . ASP A 1 9 ? 1.517 1.116 -0.021 1.00 92.36 9 A 1 ATOM 69 O O . ASP A 1 9 ? 2.386 0.413 -0.540 1.00 91.00 9 A 1 ATOM 70 C CB . ASP A 1 9 ? -0.414 0.065 1.159 1.00 88.75 9 A 1 ATOM 71 C CG . ASP A 1 9 ? -0.253 -1.303 0.530 1.00 85.30 9 A 1 ATOM 72 O OD1 . ASP A 1 9 ? 0.678 -2.025 0.924 1.00 82.87 9 A 1 ATOM 73 O OD2 . ASP A 1 9 ? -1.057 -1.648 -0.350 1.00 83.51 9 A 1 ATOM 74 N N . SER A 1 10 ? 1.047 2.206 -0.597 1.00 90.74 10 A 1 ATOM 75 C CA . SER A 1 10 ? 1.524 2.663 -1.896 1.00 91.84 10 A 1 ATOM 76 C C . SER A 1 10 ? 2.991 3.071 -1.830 1.00 92.28 10 A 1 ATOM 77 O O . SER A 1 10 ? 3.798 2.668 -2.671 1.00 90.90 10 A 1 ATOM 78 C CB . SER A 1 10 ? 0.682 3.840 -2.381 1.00 90.52 10 A 1 ATOM 79 O OG . SER A 1 10 ? -0.661 3.442 -2.559 1.00 83.66 10 A 1 ATOM 80 N N . ALA A 1 11 ? 3.319 3.870 -0.831 1.00 92.18 11 A 1 ATOM 81 C CA . ALA A 1 11 ? 4.690 4.334 -0.647 1.00 92.12 11 A 1 ATOM 82 C C . ALA A 1 11 ? 5.619 3.179 -0.300 1.00 92.44 11 A 1 ATOM 83 O O . ALA A 1 11 ? 6.763 3.130 -0.757 1.00 90.85 11 A 1 ATOM 84 C CB . ALA A 1 11 ? 4.739 5.393 0.449 1.00 90.63 11 A 1 ATOM 85 N N . SER A 1 12 ? 5.110 2.251 0.494 1.00 91.22 12 A 1 ATOM 86 C CA . SER A 1 12 ? 5.883 1.089 0.913 1.00 91.48 12 A 1 ATOM 87 C C . SER A 1 12 ? 6.182 0.185 -0.275 1.00 91.75 12 A 1 ATOM 88 O O . SER A 1 12 ? 7.286 -0.331 -0.409 1.00 89.02 12 A 1 ATOM 89 C CB . SER A 1 12 ? 5.133 0.304 1.984 1.00 88.85 12 A 1 ATOM 90 O OG . SER A 1 12 ? 5.969 -0.661 2.565 1.00 81.04 12 A 1 ATOM 91 N N . LEU A 1 13 ? 5.199 0.005 -1.149 1.00 92.33 13 A 1 ATOM 92 C CA . LEU A 1 13 ? 5.359 -0.822 -2.341 1.00 92.22 13 A 1 ATOM 93 C C . LEU A 1 13 ? 6.476 -0.293 -3.228 1.00 92.11 13 A 1 ATOM 94 O O . LEU A 1 13 ? 7.282 -1.058 -3.758 1.00 89.95 13 A 1 ATOM 95 C CB . LEU A 1 13 ? 4.043 -0.863 -3.122 1.00 89.47 13 A 1 ATOM 96 C CG . LEU A 1 13 ? 3.345 -2.221 -3.106 1.00 84.35 13 A 1 ATOM 97 C CD1 . LEU A 1 13 ? 1.932 -2.105 -3.649 1.00 81.76 13 A 1 ATOM 98 C CD2 . LEU A 1 13 ? 4.140 -3.230 -3.922 1.00 79.24 13 A 1 ATOM 99 N N . LEU A 1 14 ? 6.522 1.012 -3.388 1.00 92.52 14 A 1 ATOM 100 C CA . LEU A 1 14 ? 7.549 1.650 -4.201 1.00 92.41 14 A 1 ATOM 101 C C . LEU A 1 14 ? 8.931 1.478 -3.583 1.00 93.18 14 A 1 ATOM 102 O O . LEU A 1 14 ? 9.933 1.359 -4.292 1.00 91.66 14 A 1 ATOM 103 C CB . LEU A 1 14 ? 7.227 3.138 -4.373 1.00 90.74 14 A 1 ATOM 104 C CG . LEU A 1 14 ? 6.532 3.497 -5.685 1.00 85.79 14 A 1 ATOM 105 C CD1 . LEU A 1 14 ? 7.473 3.244 -6.855 1.00 82.12 14 A 1 ATOM 106 C CD2 . LEU A 1 14 ? 5.261 2.685 -5.860 1.00 80.61 14 A 1 ATOM 107 N N . SER A 1 15 ? 8.977 1.490 -2.259 1.00 88.77 15 A 1 ATOM 108 C CA . SER A 1 15 ? 10.238 1.338 -1.535 1.00 89.84 15 A 1 ATOM 109 C C . SER A 1 15 ? 10.656 -0.124 -1.433 1.00 89.56 15 A 1 ATOM 110 O O . SER A 1 15 ? 11.837 -0.449 -1.532 1.00 86.27 15 A 1 ATOM 111 C CB . SER A 1 15 ? 10.122 1.939 -0.132 1.00 86.90 15 A 1 ATOM 112 O OG . SER A 1 15 ? 9.891 3.332 -0.192 1.00 77.20 15 A 1 ATOM 113 N N . VAL A 1 16 ? 9.676 -0.992 -1.233 1.00 90.71 16 A 1 ATOM 114 C CA . VAL A 1 16 ? 9.932 -2.427 -1.094 1.00 90.77 16 A 1 ATOM 115 C C . VAL A 1 16 ? 10.151 -3.091 -2.450 1.00 91.11 16 A 1 ATOM 116 O O . VAL A 1 16 ? 10.837 -4.111 -2.549 1.00 88.52 16 A 1 ATOM 117 C CB . VAL A 1 16 ? 8.770 -3.121 -0.354 1.00 87.55 16 A 1 ATOM 118 C CG1 . VAL A 1 16 ? 8.985 -4.629 -0.290 1.00 80.58 16 A 1 ATOM 119 C CG2 . VAL A 1 16 ? 8.626 -2.571 1.053 1.00 81.82 16 A 1 ATOM 120 N N . SER A 1 17 ? 9.584 -2.516 -3.482 1.00 85.33 17 A 1 ATOM 121 C CA . SER A 1 17 ? 9.710 -3.045 -4.842 1.00 84.20 17 A 1 ATOM 122 C C . SER A 1 17 ? 11.176 -3.132 -5.280 1.00 79.12 17 A 1 ATOM 123 O O . SER A 1 17 ? 11.453 -3.714 -6.337 1.00 75.67 17 A 1 ATOM 124 C CB . SER A 1 17 ? 8.914 -2.179 -5.816 1.00 78.78 17 A 1 ATOM 125 O OG . SER A 1 17 ? 7.529 -2.311 -5.585 1.00 73.26 17 A 1 ATOM 126 O OXT . SER A 1 17 ? 12.058 -2.637 -4.584 1.00 74.85 17 A 1 #