# 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_spkb22264 # _entry.id spkb22264 # 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" "C6 H13 N O2" 131.173 LEU y LEUCINE CC(C)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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([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 VAL 2 1 n SER 3 1 n PHE 4 1 n THR 5 1 n THR 6 1 n LEU 7 1 n LEU 8 1 n THR 9 1 n ALA 10 1 n VAL 11 1 n ALA 12 1 n THR 13 1 n ALA 14 1 n VAL 15 1 n SER 16 1 n ALA 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 @ 2025-07-09 07:16:48)" _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 93.34 _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 81.76 1 1 A VAL 2 2 88.36 1 2 A SER 3 2 93.65 1 3 A PHE 4 2 92.41 1 4 A THR 5 2 95.36 1 5 A THR 6 2 94.79 1 6 A LEU 7 2 95.10 1 7 A LEU 8 2 95.66 1 8 A THR 9 2 96.02 1 9 A ALA 10 2 96.91 1 10 A VAL 11 2 96.11 1 11 A ALA 12 2 97.21 1 12 A THR 13 2 95.72 1 13 A ALA 14 2 97.21 1 14 A VAL 15 2 94.11 1 15 A SER 16 2 92.79 1 16 A ALA 17 2 87.57 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 VAL . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n THR . 5 A 5 A 6 1 n THR . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n THR . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n THR . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n SER . 16 A 16 A 17 1 n ALA . 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 ? -2.529 11.920 -0.681 1.00 86.82 1 A 1 ATOM 2 C CA . MET A 1 1 ? -3.717 11.159 -0.242 1.00 88.02 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.558 9.687 -0.608 1.00 88.38 1 A 1 ATOM 4 O O . MET A 1 1 ? -3.367 9.354 -1.774 1.00 86.11 1 A 1 ATOM 5 C CB . MET A 1 1 ? -4.981 11.709 -0.911 1.00 82.34 1 A 1 ATOM 6 C CG . MET A 1 1 ? -5.290 13.131 -0.471 1.00 78.77 1 A 1 ATOM 7 S SD . MET A 1 1 ? -6.762 13.775 -1.278 1.00 76.29 1 A 1 ATOM 8 C CE . MET A 1 1 ? -6.791 15.424 -0.578 1.00 67.38 1 A 1 ATOM 9 N N . VAL A 1 2 ? -3.622 8.809 0.388 1.00 86.82 2 A 1 ATOM 10 C CA . VAL A 1 2 ? -3.478 7.373 0.167 1.00 91.04 2 A 1 ATOM 11 C C . VAL A 1 2 ? -4.831 6.679 0.274 1.00 93.25 2 A 1 ATOM 12 O O . VAL A 1 2 ? -5.514 6.804 1.290 1.00 92.81 2 A 1 ATOM 13 C CB . VAL A 1 2 ? -2.515 6.769 1.187 1.00 87.78 2 A 1 ATOM 14 C CG1 . VAL A 1 2 ? -2.325 5.286 0.911 1.00 82.06 2 A 1 ATOM 15 C CG2 . VAL A 1 2 ? -1.182 7.499 1.131 1.00 84.76 2 A 1 ATOM 16 N N . SER A 1 3 ? -5.201 5.939 -0.770 1.00 94.51 3 A 1 ATOM 17 C CA . SER A 1 3 ? -6.471 5.224 -0.793 1.00 95.71 3 A 1 ATOM 18 C C . SER A 1 3 ? -6.318 3.831 -0.189 1.00 96.64 3 A 1 ATOM 19 O O . SER A 1 3 ? -5.203 3.376 0.074 1.00 96.07 3 A 1 ATOM 20 C CB . SER A 1 3 ? -6.987 5.117 -2.225 1.00 93.47 3 A 1 ATOM 21 O OG . SER A 1 3 ? -7.238 6.398 -2.766 1.00 85.49 3 A 1 ATOM 22 N N . PHE A 1 4 ? -7.449 3.151 0.023 1.00 95.11 4 A 1 ATOM 23 C CA . PHE A 1 4 ? -7.442 1.807 0.590 1.00 95.67 4 A 1 ATOM 24 C C . PHE A 1 4 ? -6.654 0.847 -0.296 1.00 96.92 4 A 1 ATOM 25 O O . PHE A 1 4 ? -5.838 0.059 0.188 1.00 96.69 4 A 1 ATOM 26 C CB . PHE A 1 4 ? -8.881 1.315 0.748 1.00 94.49 4 A 1 ATOM 27 C CG . PHE A 1 4 ? -8.958 -0.074 1.317 1.00 92.26 4 A 1 ATOM 28 C CD1 . PHE A 1 4 ? -8.704 -0.295 2.658 1.00 90.28 4 A 1 ATOM 29 C CD2 . PHE A 1 4 ? -9.285 -1.147 0.506 1.00 89.76 4 A 1 ATOM 30 C CE1 . PHE A 1 4 ? -8.769 -1.573 3.190 1.00 89.03 4 A 1 ATOM 31 C CE2 . PHE A 1 4 ? -9.348 -2.433 1.032 1.00 88.22 4 A 1 ATOM 32 C CZ . PHE A 1 4 ? -9.090 -2.643 2.374 1.00 88.10 4 A 1 ATOM 33 N N . THR A 1 5 ? -6.894 0.925 -1.595 1.00 96.91 5 A 1 ATOM 34 C CA . THR A 1 5 ? -6.196 0.070 -2.553 1.00 97.03 5 A 1 ATOM 35 C C . THR A 1 5 ? -4.705 0.371 -2.553 1.00 97.49 5 A 1 ATOM 36 O O . THR A 1 5 ? -3.878 -0.533 -2.675 1.00 96.97 5 A 1 ATOM 37 C CB . THR A 1 5 ? -6.755 0.266 -3.965 1.00 96.10 5 A 1 ATOM 38 O OG1 . THR A 1 5 ? -6.811 1.652 -4.272 1.00 92.13 5 A 1 ATOM 39 C CG2 . THR A 1 5 ? -8.135 -0.339 -4.090 1.00 90.87 5 A 1 ATOM 40 N N . THR A 1 6 ? -4.361 1.632 -2.409 1.00 96.44 6 A 1 ATOM 41 C CA . THR A 1 6 ? -2.965 2.056 -2.378 1.00 96.31 6 A 1 ATOM 42 C C . THR A 1 6 ? -2.262 1.471 -1.158 1.00 96.84 6 A 1 ATOM 43 O O . THR A 1 6 ? -1.108 1.050 -1.237 1.00 96.27 6 A 1 ATOM 44 C CB . THR A 1 6 ? -2.857 3.582 -2.335 1.00 95.62 6 A 1 ATOM 45 O OG1 . THR A 1 6 ? -3.582 4.145 -3.424 1.00 91.89 6 A 1 ATOM 46 C CG2 . THR A 1 6 ? -1.399 4.021 -2.429 1.00 90.13 6 A 1 ATOM 47 N N . LEU A 1 7 ? -2.960 1.434 -0.030 1.00 97.05 7 A 1 ATOM 48 C CA . LEU A 1 7 ? -2.409 0.875 1.198 1.00 97.07 7 A 1 ATOM 49 C C . LEU A 1 7 ? -2.104 -0.607 1.014 1.00 97.47 7 A 1 ATOM 50 O O . LEU A 1 7 ? -1.050 -1.093 1.430 1.00 97.25 7 A 1 ATOM 51 C CB . LEU A 1 7 ? -3.398 1.066 2.349 1.00 96.80 7 A 1 ATOM 52 C CG . LEU A 1 7 ? -3.477 2.495 2.880 1.00 93.04 7 A 1 ATOM 53 C CD1 . LEU A 1 7 ? -4.689 2.661 3.787 1.00 91.15 7 A 1 ATOM 54 C CD2 . LEU A 1 7 ? -2.207 2.851 3.645 1.00 90.96 7 A 1 ATOM 55 N N . LEU A 1 8 ? -3.022 -1.320 0.393 1.00 97.51 8 A 1 ATOM 56 C CA . LEU A 1 8 ? -2.844 -2.745 0.139 1.00 97.51 8 A 1 ATOM 57 C C . LEU A 1 8 ? -1.623 -2.982 -0.740 1.00 97.72 8 A 1 ATOM 58 O O . LEU A 1 8 ? -0.832 -3.894 -0.495 1.00 97.65 8 A 1 ATOM 59 C CB . LEU A 1 8 ? -4.092 -3.313 -0.541 1.00 97.20 8 A 1 ATOM 60 C CG . LEU A 1 8 ? -4.130 -4.836 -0.554 1.00 93.87 8 A 1 ATOM 61 C CD1 . LEU A 1 8 ? -4.431 -5.371 0.841 1.00 92.19 8 A 1 ATOM 62 C CD2 . LEU A 1 8 ? -5.180 -5.333 -1.539 1.00 91.63 8 A 1 ATOM 63 N N . THR A 1 9 ? -1.476 -2.156 -1.752 1.00 97.59 9 A 1 ATOM 64 C CA . THR A 1 9 ? -0.347 -2.254 -2.674 1.00 97.24 9 A 1 ATOM 65 C C . THR A 1 9 ? 0.959 -1.965 -1.946 1.00 97.54 9 A 1 ATOM 66 O O . THR A 1 9 ? 1.972 -2.629 -2.181 1.00 97.21 9 A 1 ATOM 67 C CB . THR A 1 9 ? -0.513 -1.271 -3.836 1.00 96.59 9 A 1 ATOM 68 O OG1 . THR A 1 9 ? -1.754 -1.521 -4.500 1.00 93.56 9 A 1 ATOM 69 C CG2 . THR A 1 9 ? 0.623 -1.420 -4.843 1.00 92.44 9 A 1 ATOM 70 N N . ALA A 1 10 ? 0.939 -0.984 -1.063 1.00 97.14 10 A 1 ATOM 71 C CA . ALA A 1 10 ? 2.123 -0.611 -0.300 1.00 96.98 10 A 1 ATOM 72 C C . ALA A 1 10 ? 2.579 -1.763 0.588 1.00 97.43 10 A 1 ATOM 73 O O . ALA A 1 10 ? 3.774 -2.048 0.687 1.00 96.69 10 A 1 ATOM 74 C CB . ALA A 1 10 ? 1.828 0.625 0.544 1.00 96.30 10 A 1 ATOM 75 N N . VAL A 1 11 ? 1.633 -2.438 1.217 1.00 97.29 11 A 1 ATOM 76 C CA . VAL A 1 11 ? 1.940 -3.574 2.081 1.00 97.11 11 A 1 ATOM 77 C C . VAL A 1 11 ? 2.533 -4.712 1.267 1.00 97.49 11 A 1 ATOM 78 O O . VAL A 1 11 ? 3.526 -5.326 1.665 1.00 97.16 11 A 1 ATOM 79 C CB . VAL A 1 11 ? 0.684 -4.055 2.821 1.00 96.20 11 A 1 ATOM 80 C CG1 . VAL A 1 11 ? 0.988 -5.313 3.627 1.00 93.66 11 A 1 ATOM 81 C CG2 . VAL A 1 11 ? 0.159 -2.960 3.736 1.00 93.84 11 A 1 ATOM 82 N N . ALA A 1 12 ? 1.920 -4.993 0.130 1.00 97.53 12 A 1 ATOM 83 C CA . ALA A 1 12 ? 2.398 -6.055 -0.750 1.00 97.41 12 A 1 ATOM 84 C C . ALA A 1 12 ? 3.817 -5.775 -1.223 1.00 97.62 12 A 1 ATOM 85 O O . ALA A 1 12 ? 4.643 -6.687 -1.315 1.00 96.91 12 A 1 ATOM 86 C CB . ALA A 1 12 ? 1.461 -6.193 -1.947 1.00 96.59 12 A 1 ATOM 87 N N . THR A 1 13 ? 4.104 -4.520 -1.511 1.00 97.80 13 A 1 ATOM 88 C CA . THR A 1 13 ? 5.428 -4.112 -1.966 1.00 97.31 13 A 1 ATOM 89 C C . THR A 1 13 ? 6.460 -4.324 -0.868 1.00 97.39 13 A 1 ATOM 90 O O . THR A 1 13 ? 7.554 -4.829 -1.123 1.00 96.51 13 A 1 ATOM 91 C CB . THR A 1 13 ? 5.432 -2.637 -2.379 1.00 96.30 13 A 1 ATOM 92 O OG1 . THR A 1 13 ? 4.449 -2.423 -3.392 1.00 92.93 13 A 1 ATOM 93 C CG2 . THR A 1 13 ? 6.794 -2.233 -2.921 1.00 91.78 13 A 1 ATOM 94 N N . ALA A 1 14 ? 6.116 -3.951 0.354 1.00 97.65 14 A 1 ATOM 95 C CA . ALA A 1 14 ? 7.017 -4.100 1.491 1.00 97.49 14 A 1 ATOM 96 C C . ALA A 1 14 ? 7.299 -5.571 1.775 1.00 97.59 14 A 1 ATOM 97 O O . ALA A 1 14 ? 8.423 -5.943 2.115 1.00 96.59 14 A 1 ATOM 98 C CB . ALA A 1 14 ? 6.414 -3.432 2.724 1.00 96.74 14 A 1 ATOM 99 N N . VAL A 1 15 ? 6.284 -6.414 1.641 1.00 97.02 15 A 1 ATOM 100 C CA . VAL A 1 15 ? 6.431 -7.852 1.868 1.00 96.22 15 A 1 ATOM 101 C C . VAL A 1 15 ? 7.251 -8.495 0.759 1.00 96.50 15 A 1 ATOM 102 O O . VAL A 1 15 ? 8.081 -9.377 1.010 1.00 95.90 15 A 1 ATOM 103 C CB . VAL A 1 15 ? 5.054 -8.531 1.966 1.00 94.22 15 A 1 ATOM 104 C CG1 . VAL A 1 15 ? 5.210 -10.042 2.082 1.00 89.33 15 A 1 ATOM 105 C CG2 . VAL A 1 15 ? 4.286 -7.999 3.165 1.00 89.55 15 A 1 ATOM 106 N N . SER A 1 16 ? 7.012 -8.063 -0.459 1.00 95.99 16 A 1 ATOM 107 C CA . SER A 1 16 ? 7.712 -8.601 -1.622 1.00 95.71 16 A 1 ATOM 108 C C . SER A 1 16 ? 9.185 -8.211 -1.614 1.00 95.80 16 A 1 ATOM 109 O O . SER A 1 16 ? 10.047 -8.988 -2.046 1.00 93.39 16 A 1 ATOM 110 C CB . SER A 1 16 ? 7.057 -8.104 -2.908 1.00 92.83 16 A 1 ATOM 111 O OG . SER A 1 16 ? 7.690 -8.664 -4.034 1.00 83.01 16 A 1 ATOM 112 N N . ALA A 1 17 ? 9.474 -7.012 -1.129 1.00 93.78 17 A 1 ATOM 113 C CA . ALA A 1 17 ? 10.838 -6.493 -1.081 1.00 90.88 17 A 1 ATOM 114 C C . ALA A 1 17 ? 11.306 -6.397 0.355 1.00 89.23 17 A 1 ATOM 115 O O . ALA A 1 17 ? 12.321 -7.041 0.702 1.00 85.66 17 A 1 ATOM 116 C CB . ALA A 1 17 ? 10.910 -5.125 -1.760 1.00 86.45 17 A 1 ATOM 117 O OXT . ALA A 1 17 ? 10.660 -5.677 1.124 1.00 79.45 17 A 1 #