# 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_spkb44802 # _entry.id spkb44802 # 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 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 ILE y ISOLEUCINE CC[C@H](C)[C@@H](C(=O)O)N ? "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 LYS 2 1 n VAL 3 1 n LEU 4 1 n ILE 5 1 n LEU 6 1 n LEU 7 1 n VAL 8 1 n SER 9 1 n LEU 10 1 n ILE 11 1 n SER 12 1 n VAL 13 1 n CYS 14 1 n PHE 15 1 n SER 16 # _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 @ 2025-07-06 08:23:47)" _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 94.60 _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 90.55 1 1 A LYS 2 2 90.97 1 2 A VAL 3 2 96.14 1 3 A LEU 4 2 94.52 1 4 A ILE 5 2 96.33 1 5 A LEU 6 2 95.07 1 6 A LEU 7 2 94.90 1 7 A VAL 8 2 96.56 1 8 A SER 9 2 96.62 1 9 A LEU 10 2 95.53 1 10 A ILE 11 2 96.06 1 11 A SER 12 2 95.96 1 12 A VAL 13 2 97.07 1 13 A CYS 14 2 96.81 1 14 A PHE 15 2 94.33 1 15 A SER 16 2 88.14 1 16 # _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 LYS . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n SER . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n SER . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n CYS . 14 A 14 A 15 1 n PHE . 15 A 15 A 16 1 n SER . 16 A 16 # _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 ? -4.385 3.021 9.689 1.00 95.94 1 A 1 ATOM 2 C CA . MET A 1 1 ? -3.037 3.513 10.019 1.00 96.78 1 A 1 ATOM 3 C C . MET A 1 1 ? -2.302 3.942 8.752 1.00 96.76 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.648 3.527 7.654 1.00 95.14 1 A 1 ATOM 5 C CB . MET A 1 1 ? -2.241 2.418 10.728 1.00 94.01 1 A 1 ATOM 6 C CG . MET A 1 1 ? -2.823 2.100 12.102 1.00 86.70 1 A 1 ATOM 7 S SD . MET A 1 1 ? -1.932 0.794 12.943 1.00 84.33 1 A 1 ATOM 8 C CE . MET A 1 1 ? -2.789 0.774 14.510 1.00 74.76 1 A 1 ATOM 9 N N . LYS A 1 2 ? -1.280 4.778 8.911 1.00 97.16 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -0.521 5.292 7.766 1.00 97.29 2 A 1 ATOM 11 C C . LYS A 1 2 ? 0.267 4.187 7.071 1.00 97.49 2 A 1 ATOM 12 O O . LYS A 1 2 ? 0.353 4.161 5.848 1.00 96.96 2 A 1 ATOM 13 C CB . LYS A 1 2 ? 0.431 6.394 8.236 1.00 96.35 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -0.313 7.602 8.790 1.00 89.92 2 A 1 ATOM 15 C CD . LYS A 1 2 ? 0.656 8.654 9.300 1.00 87.63 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -0.092 9.843 9.896 1.00 81.21 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? 0.849 10.837 10.464 1.00 74.70 2 A 1 ATOM 18 N N . VAL A 1 3 ? 0.843 3.291 7.854 1.00 97.68 3 A 1 ATOM 19 C CA . VAL A 1 3 ? 1.647 2.207 7.291 1.00 97.93 3 A 1 ATOM 20 C C . VAL A 1 3 ? 0.812 1.337 6.353 1.00 98.11 3 A 1 ATOM 21 O O . VAL A 1 3 ? 1.261 0.952 5.273 1.00 97.48 3 A 1 ATOM 22 C CB . VAL A 1 3 ? 2.251 1.348 8.414 1.00 97.26 3 A 1 ATOM 23 C CG1 . VAL A 1 3 ? 3.068 0.205 7.826 1.00 92.45 3 A 1 ATOM 24 C CG2 . VAL A 1 3 ? 3.127 2.202 9.316 1.00 92.10 3 A 1 ATOM 25 N N . LEU A 1 4 ? -0.399 1.040 6.760 1.00 97.75 4 A 1 ATOM 26 C CA . LEU A 1 4 ? -1.285 0.207 5.954 1.00 97.89 4 A 1 ATOM 27 C C . LEU A 1 4 ? -1.639 0.908 4.650 1.00 98.00 4 A 1 ATOM 28 O O . LEU A 1 4 ? -1.668 0.290 3.587 1.00 97.69 4 A 1 ATOM 29 C CB . LEU A 1 4 ? -2.555 -0.108 6.745 1.00 97.67 4 A 1 ATOM 30 C CG . LEU A 1 4 ? -2.294 -1.009 7.954 1.00 91.39 4 A 1 ATOM 31 C CD1 . LEU A 1 4 ? -3.541 -1.092 8.819 1.00 87.36 4 A 1 ATOM 32 C CD2 . LEU A 1 4 ? -1.883 -2.403 7.496 1.00 88.44 4 A 1 ATOM 33 N N . ILE A 1 5 ? -1.910 2.191 4.727 1.00 97.78 5 A 1 ATOM 34 C CA . ILE A 1 5 ? -2.263 2.973 3.545 1.00 97.60 5 A 1 ATOM 35 C C . ILE A 1 5 ? -1.085 3.028 2.576 1.00 97.41 5 A 1 ATOM 36 O O . ILE A 1 5 ? -1.264 2.915 1.359 1.00 97.10 5 A 1 ATOM 37 C CB . ILE A 1 5 ? -2.684 4.396 3.955 1.00 97.61 5 A 1 ATOM 38 C CG1 . ILE A 1 5 ? -3.955 4.337 4.812 1.00 95.87 5 A 1 ATOM 39 C CG2 . ILE A 1 5 ? -2.921 5.253 2.708 1.00 95.26 5 A 1 ATOM 40 C CD1 . ILE A 1 5 ? -4.286 5.671 5.460 1.00 92.01 5 A 1 ATOM 41 N N . LEU A 1 6 ? 0.110 3.201 3.112 1.00 98.13 6 A 1 ATOM 42 C CA . LEU A 1 6 ? 1.302 3.278 2.271 1.00 97.90 6 A 1 ATOM 43 C C . LEU A 1 6 ? 1.511 1.974 1.512 1.00 97.93 6 A 1 ATOM 44 O O . LEU A 1 6 ? 1.813 1.981 0.317 1.00 97.70 6 A 1 ATOM 45 C CB . LEU A 1 6 ? 2.523 3.583 3.144 1.00 97.86 6 A 1 ATOM 46 C CG . LEU A 1 6 ? 2.560 5.026 3.648 1.00 92.70 6 A 1 ATOM 47 C CD1 . LEU A 1 6 ? 3.627 5.181 4.725 1.00 88.27 6 A 1 ATOM 48 C CD2 . LEU A 1 6 ? 2.844 5.984 2.499 1.00 90.11 6 A 1 ATOM 49 N N . LEU A 1 7 ? 1.344 0.872 2.201 1.00 97.78 7 A 1 ATOM 50 C CA . LEU A 1 7 ? 1.513 -0.431 1.572 1.00 97.79 7 A 1 ATOM 51 C C . LEU A 1 7 ? 0.476 -0.639 0.479 1.00 97.96 7 A 1 ATOM 52 O O . LEU A 1 7 ? 0.797 -1.102 -0.616 1.00 97.91 7 A 1 ATOM 53 C CB . LEU A 1 7 ? 1.384 -1.523 2.633 1.00 97.68 7 A 1 ATOM 54 C CG . LEU A 1 7 ? 1.615 -2.925 2.081 1.00 92.14 7 A 1 ATOM 55 C CD1 . LEU A 1 7 ? 3.039 -3.051 1.548 1.00 87.76 7 A 1 ATOM 56 C CD2 . LEU A 1 7 ? 1.378 -3.962 3.170 1.00 90.18 7 A 1 ATOM 57 N N . VAL A 1 8 ? -0.748 -0.298 0.767 1.00 98.02 8 A 1 ATOM 58 C CA . VAL A 1 8 ? -1.831 -0.441 -0.204 1.00 97.86 8 A 1 ATOM 59 C C . VAL A 1 8 ? -1.595 0.471 -1.400 1.00 97.91 8 A 1 ATOM 60 O O . VAL A 1 8 ? -1.925 0.123 -2.536 1.00 97.61 8 A 1 ATOM 61 C CB . VAL A 1 8 ? -3.177 -0.115 0.456 1.00 97.52 8 A 1 ATOM 62 C CG1 . VAL A 1 8 ? -4.294 -0.101 -0.577 1.00 93.53 8 A 1 ATOM 63 C CG2 . VAL A 1 8 ? -3.477 -1.143 1.537 1.00 93.46 8 A 1 ATOM 64 N N . SER A 1 9 ? -1.027 1.630 -1.156 1.00 97.96 9 A 1 ATOM 65 C CA . SER A 1 9 ? -0.751 2.589 -2.224 1.00 97.99 9 A 1 ATOM 66 C C . SER A 1 9 ? 0.214 1.991 -3.247 1.00 98.10 9 A 1 ATOM 67 O O . SER A 1 9 ? -0.009 2.087 -4.452 1.00 97.52 9 A 1 ATOM 68 C CB . SER A 1 9 ? -0.166 3.876 -1.636 1.00 97.61 9 A 1 ATOM 69 O OG . SER A 1 9 ? -1.110 4.517 -0.807 1.00 90.55 9 A 1 ATOM 70 N N . LEU A 1 10 ? 1.272 1.359 -2.761 1.00 98.28 10 A 1 ATOM 71 C CA . LEU A 1 10 ? 2.254 0.743 -3.648 1.00 98.12 10 A 1 ATOM 72 C C . LEU A 1 10 ? 1.622 -0.388 -4.445 1.00 98.15 10 A 1 ATOM 73 O O . LEU A 1 10 ? 1.834 -0.507 -5.655 1.00 97.51 10 A 1 ATOM 74 C CB . LEU A 1 10 ? 3.427 0.213 -2.821 1.00 97.68 10 A 1 ATOM 75 C CG . LEU A 1 10 ? 4.302 1.326 -2.249 1.00 93.36 10 A 1 ATOM 76 C CD1 . LEU A 1 10 ? 5.262 0.760 -1.214 1.00 89.76 10 A 1 ATOM 77 C CD2 . LEU A 1 10 ? 5.086 2.007 -3.365 1.00 91.39 10 A 1 ATOM 78 N N . ILE A 1 11 ? 0.851 -1.209 -3.771 1.00 97.86 11 A 1 ATOM 79 C CA . ILE A 1 11 ? 0.178 -2.325 -4.428 1.00 97.80 11 A 1 ATOM 80 C C . ILE A 1 11 ? -0.835 -1.802 -5.442 1.00 97.87 11 A 1 ATOM 81 O O . ILE A 1 11 ? -0.988 -2.362 -6.527 1.00 97.41 11 A 1 ATOM 82 C CB . ILE A 1 11 ? -0.506 -3.216 -3.382 1.00 97.45 11 A 1 ATOM 83 C CG1 . ILE A 1 11 ? 0.555 -3.828 -2.453 1.00 95.10 11 A 1 ATOM 84 C CG2 . ILE A 1 11 ? -1.304 -4.322 -4.073 1.00 94.41 11 A 1 ATOM 85 C CD1 . ILE A 1 11 ? -0.047 -4.505 -1.241 1.00 90.56 11 A 1 ATOM 86 N N . SER A 1 12 ? -1.505 -0.739 -5.093 1.00 98.06 12 A 1 ATOM 87 C CA . SER A 1 12 ? -2.504 -0.139 -5.974 1.00 98.08 12 A 1 ATOM 88 C C . SER A 1 12 ? -1.877 0.287 -7.297 1.00 98.13 12 A 1 ATOM 89 O O . SER A 1 12 ? -2.448 0.073 -8.366 1.00 97.36 12 A 1 ATOM 90 C CB . SER A 1 12 ? -3.137 1.066 -5.288 1.00 97.35 12 A 1 ATOM 91 O OG . SER A 1 12 ? -4.144 1.605 -6.099 1.00 86.76 12 A 1 ATOM 92 N N . VAL A 1 13 ? -0.701 0.884 -7.232 1.00 98.40 13 A 1 ATOM 93 C CA . VAL A 1 13 ? -0.000 1.320 -8.438 1.00 98.24 13 A 1 ATOM 94 C C . VAL A 1 13 ? 0.354 0.122 -9.309 1.00 98.33 13 A 1 ATOM 95 O O . VAL A 1 13 ? 0.245 0.171 -10.535 1.00 97.58 13 A 1 ATOM 96 C CB . VAL A 1 13 ? 1.267 2.100 -8.065 1.00 97.68 13 A 1 ATOM 97 C CG1 . VAL A 1 13 ? 2.064 2.454 -9.314 1.00 94.35 13 A 1 ATOM 98 C CG2 . VAL A 1 13 ? 0.887 3.365 -7.318 1.00 94.91 13 A 1 ATOM 99 N N . CYS A 1 14 ? 0.782 -0.962 -8.677 1.00 97.89 14 A 1 ATOM 100 C CA . CYS A 1 14 ? 1.141 -2.173 -9.406 1.00 97.90 14 A 1 ATOM 101 C C . CYS A 1 14 ? -0.082 -2.796 -10.073 1.00 97.99 14 A 1 ATOM 102 O O . CYS A 1 14 ? 0.009 -3.334 -11.170 1.00 97.16 14 A 1 ATOM 103 C CB . CYS A 1 14 ? 1.793 -3.177 -8.453 1.00 97.11 14 A 1 ATOM 104 S SG . CYS A 1 14 ? 3.387 -2.590 -7.848 1.00 92.82 14 A 1 ATOM 105 N N . PHE A 1 15 ? -1.207 -2.740 -9.391 1.00 97.75 15 A 1 ATOM 106 C CA . PHE A 1 15 ? -2.447 -3.296 -9.923 1.00 97.50 15 A 1 ATOM 107 C C . PHE A 1 15 ? -2.987 -2.445 -11.064 1.00 97.45 15 A 1 ATOM 108 O O . PHE A 1 15 ? -3.718 -2.943 -11.918 1.00 96.43 15 A 1 ATOM 109 C CB . PHE A 1 15 ? -3.489 -3.396 -8.811 1.00 96.81 15 A 1 ATOM 110 C CG . PHE A 1 15 ? -3.434 -4.717 -8.093 1.00 94.84 15 A 1 ATOM 111 C CD1 . PHE A 1 15 ? -2.511 -4.935 -7.086 1.00 91.40 15 A 1 ATOM 112 C CD2 . PHE A 1 15 ? -4.307 -5.731 -8.444 1.00 91.92 15 A 1 ATOM 113 C CE1 . PHE A 1 15 ? -2.453 -6.151 -6.433 1.00 91.03 15 A 1 ATOM 114 C CE2 . PHE A 1 15 ? -4.259 -6.955 -7.792 1.00 90.76 15 A 1 ATOM 115 C CZ . PHE A 1 15 ? -3.333 -7.162 -6.785 1.00 91.69 15 A 1 ATOM 116 N N . SER A 1 16 ? -2.627 -1.187 -11.071 1.00 95.45 16 A 1 ATOM 117 C CA . SER A 1 16 ? -3.079 -0.274 -12.113 1.00 93.65 16 A 1 ATOM 118 C C . SER A 1 16 ? -2.281 -0.479 -13.400 1.00 90.57 16 A 1 ATOM 119 O O . SER A 1 16 ? -2.834 -0.247 -14.488 1.00 83.11 16 A 1 ATOM 120 C CB . SER A 1 16 ? -2.960 1.172 -11.633 1.00 90.15 16 A 1 ATOM 121 O OG . SER A 1 16 ? -3.812 1.400 -10.536 1.00 81.35 16 A 1 ATOM 122 O OXT . SER A 1 16 ? -1.099 -0.848 -13.337 1.00 82.73 16 A 1 #