# 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_spkb26457 # _entry.id spkb26457 # 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 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" "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 SER 2 1 n LEU 3 1 n ILE 4 1 n LEU 5 1 n ILE 6 1 n PHE 7 1 n PHE 8 1 n ALA 9 1 n PHE 10 1 n THR 11 1 n VAL 12 1 n LEU 13 1 n LYS 14 1 n SER 15 # _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 @ 2025-07-11 22:41:29)" _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 90.28 _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 77.55 1 1 A SER 2 2 87.52 1 2 A LEU 3 2 90.50 1 3 A ILE 4 2 92.47 1 4 A LEU 5 2 92.09 1 5 A ILE 6 2 94.63 1 6 A PHE 7 2 91.94 1 7 A PHE 8 2 92.00 1 8 A ALA 9 2 96.15 1 9 A PHE 10 2 90.94 1 10 A THR 11 2 93.37 1 11 A VAL 12 2 95.55 1 12 A LEU 13 2 90.98 1 13 A LYS 14 2 86.23 1 14 A SER 15 2 82.97 1 15 # _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 SER . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n ILE . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n PHE . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n PHE . 10 A 10 A 11 1 n THR . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LYS . 14 A 14 A 15 1 n SER . 15 A 15 # _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 ? -5.800 -3.454 13.134 1.00 83.68 1 A 1 ATOM 2 C CA . MET A 1 1 ? -5.162 -2.243 12.593 1.00 85.71 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.005 -2.605 11.664 1.00 85.46 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.908 -2.904 12.124 1.00 82.15 1 A 1 ATOM 5 C CB . MET A 1 1 ? -4.625 -1.369 13.721 1.00 79.60 1 A 1 ATOM 6 C CG . MET A 1 1 ? -5.719 -0.807 14.615 1.00 73.87 1 A 1 ATOM 7 S SD . MET A 1 1 ? -6.274 -1.986 15.839 1.00 69.70 1 A 1 ATOM 8 C CE . MET A 1 1 ? -7.101 -0.897 16.985 1.00 60.25 1 A 1 ATOM 9 N N . SER A 1 2 ? -4.255 -2.558 10.386 1.00 88.31 2 A 1 ATOM 10 C CA . SER A 1 2 ? -3.232 -2.867 9.391 1.00 91.31 2 A 1 ATOM 11 C C . SER A 1 2 ? -2.992 -1.661 8.483 1.00 92.98 2 A 1 ATOM 12 O O . SER A 1 2 ? -3.482 -1.613 7.356 1.00 90.16 2 A 1 ATOM 13 C CB . SER A 1 2 ? -3.656 -4.085 8.575 1.00 86.47 2 A 1 ATOM 14 O OG . SER A 1 2 ? -3.875 -5.202 9.408 1.00 75.88 2 A 1 ATOM 15 N N . LEU A 1 3 ? -2.247 -0.694 8.987 1.00 93.83 3 A 1 ATOM 16 C CA . LEU A 1 3 ? -1.942 0.513 8.227 1.00 95.00 3 A 1 ATOM 17 C C . LEU A 1 3 ? -0.780 0.292 7.262 1.00 95.74 3 A 1 ATOM 18 O O . LEU A 1 3 ? -0.571 1.083 6.345 1.00 94.72 3 A 1 ATOM 19 C CB . LEU A 1 3 ? -1.621 1.660 9.188 1.00 93.21 3 A 1 ATOM 20 C CG . LEU A 1 3 ? -0.375 1.440 10.032 1.00 86.84 3 A 1 ATOM 21 C CD1 . LEU A 1 3 ? 0.779 2.272 9.503 1.00 82.95 3 A 1 ATOM 22 C CD2 . LEU A 1 3 ? -0.646 1.777 11.483 1.00 81.70 3 A 1 ATOM 23 N N . ILE A 1 4 ? -0.039 -0.767 7.486 1.00 95.02 4 A 1 ATOM 24 C CA . ILE A 1 4 ? 1.099 -1.094 6.634 1.00 95.01 4 A 1 ATOM 25 C C . ILE A 1 4 ? 0.649 -1.302 5.191 1.00 95.40 4 A 1 ATOM 26 O O . ILE A 1 4 ? 1.330 -0.896 4.251 1.00 94.49 4 A 1 ATOM 27 C CB . ILE A 1 4 ? 1.834 -2.354 7.146 1.00 94.28 4 A 1 ATOM 28 C CG1 . ILE A 1 4 ? 2.481 -2.085 8.503 1.00 91.57 4 A 1 ATOM 29 C CG2 . ILE A 1 4 ? 2.900 -2.800 6.143 1.00 90.17 4 A 1 ATOM 30 C CD1 . ILE A 1 4 ? 1.549 -2.243 9.676 1.00 83.83 4 A 1 ATOM 31 N N . LEU A 1 5 ? -0.499 -1.940 5.038 1.00 95.84 5 A 1 ATOM 32 C CA . LEU A 1 5 ? -1.040 -2.203 3.710 1.00 96.04 5 A 1 ATOM 33 C C . LEU A 1 5 ? -1.373 -0.902 2.988 1.00 96.25 5 A 1 ATOM 34 O O . LEU A 1 5 ? -1.035 -0.726 1.818 1.00 95.79 5 A 1 ATOM 35 C CB . LEU A 1 5 ? -2.289 -3.077 3.821 1.00 95.40 5 A 1 ATOM 36 C CG . LEU A 1 5 ? -2.048 -4.470 4.388 1.00 88.79 5 A 1 ATOM 37 C CD1 . LEU A 1 5 ? -3.369 -5.110 4.783 1.00 84.61 5 A 1 ATOM 38 C CD2 . LEU A 1 5 ? -1.323 -5.338 3.374 1.00 84.04 5 A 1 ATOM 39 N N . ILE A 1 6 ? -2.044 -0.008 3.688 1.00 96.71 6 A 1 ATOM 40 C CA . ILE A 1 6 ? -2.414 1.284 3.122 1.00 96.64 6 A 1 ATOM 41 C C . ILE A 1 6 ? -1.172 2.128 2.851 1.00 96.67 6 A 1 ATOM 42 O O . ILE A 1 6 ? -1.061 2.778 1.811 1.00 95.99 6 A 1 ATOM 43 C CB . ILE A 1 6 ? -3.369 2.048 4.058 1.00 96.40 6 A 1 ATOM 44 C CG1 . ILE A 1 6 ? -4.600 1.207 4.359 1.00 94.05 6 A 1 ATOM 45 C CG2 . ILE A 1 6 ? -3.771 3.379 3.415 1.00 93.14 6 A 1 ATOM 46 C CD1 . ILE A 1 6 ? -4.554 0.558 5.716 1.00 87.46 6 A 1 ATOM 47 N N . PHE A 1 7 ? -0.250 2.111 3.792 1.00 96.04 7 A 1 ATOM 48 C CA . PHE A 1 7 ? 0.987 2.873 3.657 1.00 95.91 7 A 1 ATOM 49 C C . PHE A 1 7 ? 1.800 2.386 2.462 1.00 96.00 7 A 1 ATOM 50 O O . PHE A 1 7 ? 2.333 3.184 1.692 1.00 95.29 7 A 1 ATOM 51 C CB . PHE A 1 7 ? 1.808 2.751 4.938 1.00 95.64 7 A 1 ATOM 52 C CG . PHE A 1 7 ? 2.846 3.831 5.077 1.00 92.85 7 A 1 ATOM 53 C CD1 . PHE A 1 7 ? 2.487 5.107 5.475 1.00 88.75 7 A 1 ATOM 54 C CD2 . PHE A 1 7 ? 4.173 3.556 4.802 1.00 89.28 7 A 1 ATOM 55 C CE1 . PHE A 1 7 ? 3.439 6.103 5.597 1.00 87.04 7 A 1 ATOM 56 C CE2 . PHE A 1 7 ? 5.134 4.554 4.918 1.00 87.42 7 A 1 ATOM 57 C CZ . PHE A 1 7 ? 4.768 5.827 5.316 1.00 87.12 7 A 1 ATOM 58 N N . PHE A 1 8 ? 1.880 1.076 2.323 1.00 96.25 8 A 1 ATOM 59 C CA . PHE A 1 8 ? 2.618 0.473 1.221 1.00 96.10 8 A 1 ATOM 60 C C . PHE A 1 8 ? 1.966 0.818 -0.113 1.00 96.45 8 A 1 ATOM 61 O O . PHE A 1 8 ? 2.644 1.188 -1.070 1.00 95.55 8 A 1 ATOM 62 C CB . PHE A 1 8 ? 2.671 -1.044 1.397 1.00 95.55 8 A 1 ATOM 63 C CG . PHE A 1 8 ? 3.969 -1.640 0.913 1.00 92.64 8 A 1 ATOM 64 C CD1 . PHE A 1 8 ? 4.310 -1.602 -0.426 1.00 88.75 8 A 1 ATOM 65 C CD2 . PHE A 1 8 ? 4.840 -2.237 1.812 1.00 89.30 8 A 1 ATOM 66 C CE1 . PHE A 1 8 ? 5.505 -2.138 -0.871 1.00 87.18 8 A 1 ATOM 67 C CE2 . PHE A 1 8 ? 6.037 -2.783 1.371 1.00 87.09 8 A 1 ATOM 68 C CZ . PHE A 1 8 ? 6.370 -2.733 0.030 1.00 87.15 8 A 1 ATOM 69 N N . ALA A 1 9 ? 0.653 0.698 -0.161 1.00 96.25 9 A 1 ATOM 70 C CA . ALA A 1 9 ? -0.089 1.003 -1.380 1.00 96.41 9 A 1 ATOM 71 C C . ALA A 1 9 ? 0.051 2.474 -1.756 1.00 96.63 9 A 1 ATOM 72 O O . ALA A 1 9 ? 0.127 2.812 -2.936 1.00 95.63 9 A 1 ATOM 73 C CB . ALA A 1 9 ? -1.555 0.643 -1.195 1.00 95.82 9 A 1 ATOM 74 N N . PHE A 1 10 ? 0.089 3.330 -0.754 1.00 96.31 10 A 1 ATOM 75 C CA . PHE A 1 10 ? 0.217 4.767 -0.981 1.00 95.99 10 A 1 ATOM 76 C C . PHE A 1 10 ? 1.571 5.104 -1.594 1.00 96.19 10 A 1 ATOM 77 O O . PHE A 1 10 ? 1.647 5.846 -2.571 1.00 94.80 10 A 1 ATOM 78 C CB . PHE A 1 10 ? 0.040 5.522 0.334 1.00 95.28 10 A 1 ATOM 79 C CG . PHE A 1 10 ? -0.304 6.981 0.137 1.00 91.24 10 A 1 ATOM 80 C CD1 . PHE A 1 10 ? 0.684 7.910 -0.130 1.00 87.11 10 A 1 ATOM 81 C CD2 . PHE A 1 10 ? -1.618 7.399 0.215 1.00 87.69 10 A 1 ATOM 82 C CE1 . PHE A 1 10 ? 0.372 9.247 -0.322 1.00 85.18 10 A 1 ATOM 83 C CE2 . PHE A 1 10 ? -1.936 8.739 0.026 1.00 85.75 10 A 1 ATOM 84 C CZ . PHE A 1 10 ? -0.942 9.660 -0.243 1.00 84.83 10 A 1 ATOM 85 N N . THR A 1 11 ? 2.621 4.564 -1.015 1.00 96.54 11 A 1 ATOM 86 C CA . THR A 1 11 ? 3.968 4.835 -1.502 1.00 96.41 11 A 1 ATOM 87 C C . THR A 1 11 ? 4.186 4.254 -2.896 1.00 96.54 11 A 1 ATOM 88 O O . THR A 1 11 ? 4.891 4.840 -3.713 1.00 94.81 11 A 1 ATOM 89 C CB . THR A 1 11 ? 5.021 4.289 -0.526 1.00 95.19 11 A 1 ATOM 90 O OG1 . THR A 1 11 ? 6.313 4.736 -0.939 1.00 87.48 11 A 1 ATOM 91 C CG2 . THR A 1 11 ? 5.018 2.782 -0.466 1.00 86.63 11 A 1 ATOM 92 N N . VAL A 1 12 ? 3.577 3.113 -3.160 1.00 97.67 12 A 1 ATOM 93 C CA . VAL A 1 12 ? 3.705 2.463 -4.465 1.00 97.37 12 A 1 ATOM 94 C C . VAL A 1 12 ? 2.905 3.211 -5.526 1.00 97.21 12 A 1 ATOM 95 O O . VAL A 1 12 ? 3.365 3.383 -6.657 1.00 95.80 12 A 1 ATOM 96 C CB . VAL A 1 12 ? 3.245 0.994 -4.405 1.00 96.31 12 A 1 ATOM 97 C CG1 . VAL A 1 12 ? 3.262 0.371 -5.791 1.00 92.33 12 A 1 ATOM 98 C CG2 . VAL A 1 12 ? 4.135 0.196 -3.469 1.00 92.19 12 A 1 ATOM 99 N N . LEU A 1 13 ? 1.708 3.635 -5.151 1.00 96.29 13 A 1 ATOM 100 C CA . LEU A 1 13 ? 0.844 4.357 -6.078 1.00 96.08 13 A 1 ATOM 101 C C . LEU A 1 13 ? 1.402 5.738 -6.397 1.00 95.71 13 A 1 ATOM 102 O O . LEU A 1 13 ? 1.338 6.199 -7.539 1.00 93.48 13 A 1 ATOM 103 C CB . LEU A 1 13 ? -0.572 4.477 -5.498 1.00 94.85 13 A 1 ATOM 104 C CG . LEU A 1 13 ? -1.656 3.695 -6.238 1.00 88.15 13 A 1 ATOM 105 C CD1 . LEU A 1 13 ? -1.801 4.208 -7.662 1.00 82.28 13 A 1 ATOM 106 C CD2 . LEU A 1 13 ? -1.329 2.213 -6.239 1.00 80.98 13 A 1 ATOM 107 N N . LYS A 1 14 ? 1.935 6.392 -5.381 1.00 96.19 14 A 1 ATOM 108 C CA . LYS A 1 14 ? 2.495 7.731 -5.545 1.00 95.32 14 A 1 ATOM 109 C C . LYS A 1 14 ? 4.007 7.725 -5.325 1.00 93.86 14 A 1 ATOM 110 O O . LYS A 1 14 ? 4.538 8.540 -4.564 1.00 89.87 14 A 1 ATOM 111 C CB . LYS A 1 14 ? 1.822 8.700 -4.573 1.00 93.19 14 A 1 ATOM 112 C CG . LYS A 1 14 ? 0.429 9.111 -5.003 1.00 84.66 14 A 1 ATOM 113 C CD . LYS A 1 14 ? 0.485 10.223 -6.040 1.00 80.35 14 A 1 ATOM 114 C CE . LYS A 1 14 ? -0.901 10.718 -6.415 1.00 75.15 14 A 1 ATOM 115 N NZ . LYS A 1 14 ? -0.831 11.914 -7.294 1.00 67.46 14 A 1 ATOM 116 N N . SER A 1 15 ? 4.678 6.818 -6.005 1.00 92.05 15 A 1 ATOM 117 C CA . SER A 1 15 ? 6.132 6.716 -5.887 1.00 89.32 15 A 1 ATOM 118 C C . SER A 1 15 ? 6.818 7.654 -6.887 1.00 85.48 15 A 1 ATOM 119 O O . SER A 1 15 ? 7.323 8.709 -6.471 1.00 79.32 15 A 1 ATOM 120 C CB . SER A 1 15 ? 6.588 5.273 -6.104 1.00 83.37 15 A 1 ATOM 121 O OG . SER A 1 15 ? 6.693 4.579 -4.893 1.00 74.75 15 A 1 ATOM 122 O OXT . SER A 1 15 ? 6.840 7.325 -8.077 1.00 76.51 15 A 1 #