# 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_spkb36887 # _entry.id spkb36887 # 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 LEU 2 1 n VAL 3 1 n VAL 4 1 n LEU 5 1 n PHE 6 1 n THR 7 1 n VAL 8 1 n ALA 9 1 n LEU 10 1 n LEU 11 1 n ALA 12 1 n LEU 13 1 n SER 14 1 n SER 15 1 n ALA 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 02:08:07)" _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 94.77 _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 85.57 1 1 A LEU 2 2 95.36 1 2 A VAL 3 2 97.20 1 3 A VAL 4 2 97.67 1 4 A LEU 5 2 95.78 1 5 A PHE 6 2 94.98 1 6 A THR 7 2 96.59 1 7 A VAL 8 2 97.36 1 8 A ALA 9 2 98.10 1 9 A LEU 10 2 96.75 1 10 A LEU 11 2 95.95 1 11 A ALA 12 2 97.73 1 12 A LEU 13 2 95.08 1 13 A SER 14 2 95.04 1 14 A SER 15 2 90.74 1 15 A ALA 16 2 87.06 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 LEU . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n THR . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n SER . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n ALA . 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 ? 3.521 8.265 -6.316 1.00 92.49 1 A 1 ATOM 2 C CA . MET A 1 1 ? 4.045 7.477 -5.180 1.00 91.86 1 A 1 ATOM 3 C C . MET A 1 1 ? 3.219 6.205 -4.995 1.00 91.77 1 A 1 ATOM 4 O O . MET A 1 1 ? 2.507 6.044 -4.004 1.00 89.94 1 A 1 ATOM 5 C CB . MET A 1 1 ? 4.014 8.298 -3.897 1.00 86.69 1 A 1 ATOM 6 C CG . MET A 1 1 ? 4.902 9.527 -3.964 1.00 82.00 1 A 1 ATOM 7 S SD . MET A 1 1 ? 4.864 10.474 -2.434 1.00 79.18 1 A 1 ATOM 8 C CE . MET A 1 1 ? 5.996 11.790 -2.847 1.00 70.67 1 A 1 ATOM 9 N N . LEU A 1 2 ? 3.328 5.309 -5.960 1.00 96.61 2 A 1 ATOM 10 C CA . LEU A 1 2 ? 2.576 4.058 -5.921 1.00 97.57 2 A 1 ATOM 11 C C . LEU A 1 2 ? 3.106 3.134 -4.825 1.00 97.98 2 A 1 ATOM 12 O O . LEU A 1 2 ? 2.337 2.421 -4.179 1.00 97.58 2 A 1 ATOM 13 C CB . LEU A 1 2 ? 2.665 3.366 -7.284 1.00 97.25 2 A 1 ATOM 14 C CG . LEU A 1 2 ? 1.676 2.221 -7.441 1.00 93.92 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? 0.248 2.756 -7.489 1.00 91.55 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? 1.986 1.439 -8.708 1.00 90.40 2 A 1 ATOM 17 N N . VAL A 1 3 ? 4.417 3.164 -4.606 1.00 97.83 3 A 1 ATOM 18 C CA . VAL A 1 3 ? 5.052 2.335 -3.577 1.00 98.13 3 A 1 ATOM 19 C C . VAL A 1 3 ? 4.549 2.721 -2.192 1.00 98.39 3 A 1 ATOM 20 O O . VAL A 1 3 ? 4.277 1.863 -1.347 1.00 98.08 3 A 1 ATOM 21 C CB . VAL A 1 3 ? 6.585 2.464 -3.634 1.00 97.64 3 A 1 ATOM 22 C CG1 . VAL A 1 3 ? 7.237 1.601 -2.564 1.00 95.21 3 A 1 ATOM 23 C CG2 . VAL A 1 3 ? 7.099 2.083 -5.013 1.00 95.13 3 A 1 ATOM 24 N N . VAL A 1 4 ? 4.414 4.018 -1.965 1.00 98.24 4 A 1 ATOM 25 C CA . VAL A 1 4 ? 3.928 4.522 -0.680 1.00 98.29 4 A 1 ATOM 26 C C . VAL A 1 4 ? 2.501 4.044 -0.440 1.00 98.41 4 A 1 ATOM 27 O O . VAL A 1 4 ? 2.162 3.569 0.646 1.00 98.15 4 A 1 ATOM 28 C CB . VAL A 1 4 ? 3.989 6.058 -0.627 1.00 98.03 4 A 1 ATOM 29 C CG1 . VAL A 1 4 ? 3.445 6.574 0.699 1.00 96.28 4 A 1 ATOM 30 C CG2 . VAL A 1 4 ? 5.420 6.537 -0.828 1.00 96.27 4 A 1 ATOM 31 N N . LEU A 1 5 ? 1.666 4.167 -1.454 1.00 98.12 5 A 1 ATOM 32 C CA . LEU A 1 5 ? 0.277 3.735 -1.357 1.00 98.18 5 A 1 ATOM 33 C C . LEU A 1 5 ? 0.197 2.229 -1.132 1.00 98.28 5 A 1 ATOM 34 O O . LEU A 1 5 ? -0.678 1.745 -0.412 1.00 98.21 5 A 1 ATOM 35 C CB . LEU A 1 5 ? -0.476 4.112 -2.632 1.00 98.02 5 A 1 ATOM 36 C CG . LEU A 1 5 ? -0.653 5.620 -2.823 1.00 92.83 5 A 1 ATOM 37 C CD1 . LEU A 1 5 ? -1.240 5.914 -4.198 1.00 91.32 5 A 1 ATOM 38 C CD2 . LEU A 1 5 ? -1.556 6.194 -1.737 1.00 91.32 5 A 1 ATOM 39 N N . PHE A 1 6 ? 1.115 1.501 -1.742 1.00 97.67 6 A 1 ATOM 40 C CA . PHE A 1 6 ? 1.167 0.051 -1.588 1.00 97.78 6 A 1 ATOM 41 C C . PHE A 1 6 ? 1.449 -0.330 -0.140 1.00 98.06 6 A 1 ATOM 42 O O . PHE A 1 6 ? 0.776 -1.192 0.431 1.00 97.88 6 A 1 ATOM 43 C CB . PHE A 1 6 ? 2.246 -0.525 -2.506 1.00 97.64 6 A 1 ATOM 44 C CG . PHE A 1 6 ? 2.327 -2.026 -2.426 1.00 95.53 6 A 1 ATOM 45 C CD1 . PHE A 1 6 ? 1.351 -2.816 -3.016 1.00 92.88 6 A 1 ATOM 46 C CD2 . PHE A 1 6 ? 3.376 -2.634 -1.762 1.00 92.92 6 A 1 ATOM 47 C CE1 . PHE A 1 6 ? 1.419 -4.197 -2.942 1.00 91.56 6 A 1 ATOM 48 C CE2 . PHE A 1 6 ? 3.447 -4.023 -1.681 1.00 91.46 6 A 1 ATOM 49 C CZ . PHE A 1 6 ? 2.470 -4.802 -2.269 1.00 91.39 6 A 1 ATOM 50 N N . THR A 1 7 ? 2.431 0.328 0.458 1.00 97.75 7 A 1 ATOM 51 C CA . THR A 1 7 ? 2.788 0.056 1.848 1.00 97.85 7 A 1 ATOM 52 C C . THR A 1 7 ? 1.643 0.435 2.782 1.00 98.09 7 A 1 ATOM 53 O O . THR A 1 7 ? 1.308 -0.302 3.712 1.00 97.85 7 A 1 ATOM 54 C CB . THR A 1 7 ? 4.051 0.829 2.249 1.00 97.53 7 A 1 ATOM 55 O OG1 . THR A 1 7 ? 5.114 0.515 1.360 1.00 94.32 7 A 1 ATOM 56 C CG2 . THR A 1 7 ? 4.467 0.468 3.668 1.00 92.72 7 A 1 ATOM 57 N N . VAL A 1 8 ? 1.045 1.585 2.532 1.00 98.06 8 A 1 ATOM 58 C CA . VAL A 1 8 ? -0.079 2.053 3.341 1.00 97.92 8 A 1 ATOM 59 C C . VAL A 1 8 ? -1.256 1.092 3.218 1.00 98.04 8 A 1 ATOM 60 O O . VAL A 1 8 ? -1.963 0.825 4.194 1.00 97.85 8 A 1 ATOM 61 C CB . VAL A 1 8 ? -0.506 3.468 2.919 1.00 97.58 8 A 1 ATOM 62 C CG1 . VAL A 1 8 ? -1.767 3.901 3.656 1.00 95.86 8 A 1 ATOM 63 C CG2 . VAL A 1 8 ? 0.621 4.453 3.189 1.00 96.18 8 A 1 ATOM 64 N N . ALA A 1 9 ? -1.456 0.573 2.022 1.00 98.21 9 A 1 ATOM 65 C CA . ALA A 1 9 ? -2.545 -0.366 1.779 1.00 98.15 9 A 1 ATOM 66 C C . ALA A 1 9 ? -2.370 -1.632 2.609 1.00 98.26 9 A 1 ATOM 67 O O . ALA A 1 9 ? -3.342 -2.174 3.140 1.00 97.96 9 A 1 ATOM 68 C CB . ALA A 1 9 ? -2.616 -0.712 0.296 1.00 97.91 9 A 1 ATOM 69 N N . LEU A 1 10 ? -1.135 -2.090 2.742 1.00 98.26 10 A 1 ATOM 70 C CA . LEU A 1 10 ? -0.841 -3.280 3.536 1.00 98.17 10 A 1 ATOM 71 C C . LEU A 1 10 ? -1.169 -3.042 5.002 1.00 98.23 10 A 1 ATOM 72 O O . LEU A 1 10 ? -1.757 -3.899 5.667 1.00 97.90 10 A 1 ATOM 73 C CB . LEU A 1 10 ? 0.633 -3.659 3.385 1.00 97.93 10 A 1 ATOM 74 C CG . LEU A 1 10 ? 1.004 -4.186 2.005 1.00 95.61 10 A 1 ATOM 75 C CD1 . LEU A 1 10 ? 2.514 -4.340 1.885 1.00 94.24 10 A 1 ATOM 76 C CD2 . LEU A 1 10 ? 0.317 -5.520 1.744 1.00 93.64 10 A 1 ATOM 77 N N . LEU A 1 11 ? -0.803 -1.872 5.506 1.00 98.15 11 A 1 ATOM 78 C CA . LEU A 1 11 ? -1.082 -1.519 6.893 1.00 97.88 11 A 1 ATOM 79 C C . LEU A 1 11 ? -2.581 -1.393 7.123 1.00 97.94 11 A 1 ATOM 80 O O . LEU A 1 11 ? -3.102 -1.838 8.146 1.00 97.42 11 A 1 ATOM 81 C CB . LEU A 1 11 ? -0.388 -0.204 7.246 1.00 97.51 11 A 1 ATOM 82 C CG . LEU A 1 11 ? 1.135 -0.301 7.285 1.00 94.02 11 A 1 ATOM 83 C CD1 . LEU A 1 11 ? 1.756 1.081 7.394 1.00 92.33 11 A 1 ATOM 84 C CD2 . LEU A 1 11 ? 1.584 -1.178 8.444 1.00 92.37 11 A 1 ATOM 85 N N . ALA A 1 12 ? -3.268 -0.787 6.166 1.00 98.09 12 A 1 ATOM 86 C CA . ALA A 1 12 ? -4.711 -0.609 6.260 1.00 97.90 12 A 1 ATOM 87 C C . ALA A 1 12 ? -5.418 -1.958 6.273 1.00 97.99 12 A 1 ATOM 88 O O . ALA A 1 12 ? -6.360 -2.167 7.039 1.00 97.36 12 A 1 ATOM 89 C CB . ALA A 1 12 ? -5.209 0.237 5.097 1.00 97.33 12 A 1 ATOM 90 N N . LEU A 1 13 ? -4.955 -2.876 5.442 1.00 97.91 13 A 1 ATOM 91 C CA . LEU A 1 13 ? -5.544 -4.208 5.363 1.00 97.68 13 A 1 ATOM 92 C C . LEU A 1 13 ? -5.256 -4.993 6.633 1.00 97.60 13 A 1 ATOM 93 O O . LEU A 1 13 ? -6.109 -5.735 7.129 1.00 96.40 13 A 1 ATOM 94 C CB . LEU A 1 13 ? -5.007 -4.939 4.132 1.00 97.04 13 A 1 ATOM 95 C CG . LEU A 1 13 ? -5.823 -6.169 3.734 1.00 94.02 13 A 1 ATOM 96 C CD1 . LEU A 1 13 ? -5.654 -6.448 2.248 1.00 90.76 13 A 1 ATOM 97 C CD2 . LEU A 1 13 ? -5.415 -7.391 4.536 1.00 89.24 13 A 1 ATOM 98 N N . SER A 1 14 ? -4.057 -4.822 7.175 1.00 97.50 14 A 1 ATOM 99 C CA . SER A 1 14 ? -3.667 -5.495 8.410 1.00 97.03 14 A 1 ATOM 100 C C . SER A 1 14 ? -4.511 -5.020 9.588 1.00 96.68 14 A 1 ATOM 101 O O . SER A 1 14 ? -4.806 -5.785 10.506 1.00 94.36 14 A 1 ATOM 102 C CB . SER A 1 14 ? -2.189 -5.243 8.699 1.00 95.94 14 A 1 ATOM 103 O OG . SER A 1 14 ? -1.804 -5.914 9.877 1.00 88.75 14 A 1 ATOM 104 N N . SER A 1 15 ? -4.889 -3.747 9.555 1.00 94.74 15 A 1 ATOM 105 C CA . SER A 1 15 ? -5.714 -3.159 10.608 1.00 93.84 15 A 1 ATOM 106 C C . SER A 1 15 ? -7.176 -3.564 10.460 1.00 92.86 15 A 1 ATOM 107 O O . SER A 1 15 ? -7.966 -3.434 11.395 1.00 88.76 15 A 1 ATOM 108 C CB . SER A 1 15 ? -5.602 -1.636 10.588 1.00 91.49 15 A 1 ATOM 109 O OG . SER A 1 15 ? -6.365 -1.064 11.625 1.00 82.73 15 A 1 ATOM 110 N N . ALA A 1 16 ? -7.530 -4.058 9.284 1.00 94.31 16 A 1 ATOM 111 C CA . ALA A 1 16 ? -8.905 -4.453 8.983 1.00 91.33 16 A 1 ATOM 112 C C . ALA A 1 16 ? -8.936 -5.864 8.408 1.00 88.25 16 A 1 ATOM 113 O O . ALA A 1 16 ? -8.942 -6.025 7.187 1.00 83.14 16 A 1 ATOM 114 C CB . ALA A 1 16 ? -9.541 -3.472 8.016 1.00 87.07 16 A 1 ATOM 115 O OXT . ALA A 1 16 ? -8.930 -6.833 9.209 1.00 78.24 16 A 1 #