# 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_spkb09227 # _entry.id spkb09227 # 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 PHE 2 1 n THR 3 1 n VAL 4 1 n PHE 5 1 n LEU 6 1 n LEU 7 1 n VAL 8 1 n VAL 9 1 n LEU 10 1 n ALA 11 1 n THR 12 1 n ALA 13 1 n VAL 14 1 n VAL 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 @ 2025-07-08 20:09:17)" _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 90.53 _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 83.67 1 1 A PHE 2 2 85.67 1 2 A THR 3 2 90.72 1 3 A VAL 4 2 93.92 1 4 A PHE 5 2 90.62 1 5 A LEU 6 2 91.91 1 6 A LEU 7 2 92.43 1 7 A VAL 8 2 94.78 1 8 A VAL 9 2 95.06 1 9 A LEU 10 2 92.50 1 10 A ALA 11 2 95.47 1 11 A THR 12 2 92.43 1 12 A ALA 13 2 95.18 1 13 A VAL 14 2 91.00 1 14 A VAL 15 2 86.79 1 15 A SER 16 2 82.02 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 PHE . 2 A 2 A 3 1 n THR . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n PHE . 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 VAL . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n THR . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n VAL . 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 ? -10.901 -0.501 5.082 1.00 88.68 1 A 1 ATOM 2 C CA . MET A 1 1 ? -10.104 0.267 4.109 1.00 90.17 1 A 1 ATOM 3 C C . MET A 1 1 ? -8.741 -0.395 3.879 1.00 90.79 1 A 1 ATOM 4 O O . MET A 1 1 ? -7.705 0.097 4.335 1.00 89.67 1 A 1 ATOM 5 C CB . MET A 1 1 ? -9.885 1.686 4.612 1.00 84.34 1 A 1 ATOM 6 C CG . MET A 1 1 ? -11.170 2.376 5.054 1.00 79.36 1 A 1 ATOM 7 S SD . MET A 1 1 ? -12.448 2.271 3.819 1.00 76.82 1 A 1 ATOM 8 C CE . MET A 1 1 ? -13.763 3.145 4.625 1.00 69.56 1 A 1 ATOM 9 N N . PHE A 1 2 ? -8.763 -1.508 3.165 1.00 89.61 2 A 1 ATOM 10 C CA . PHE A 1 2 ? -7.543 -2.265 2.906 1.00 91.71 2 A 1 ATOM 11 C C . PHE A 1 2 ? -6.663 -1.559 1.876 1.00 94.38 2 A 1 ATOM 12 O O . PHE A 1 2 ? -5.439 -1.547 1.989 1.00 93.19 2 A 1 ATOM 13 C CB . PHE A 1 2 ? -7.908 -3.667 2.417 1.00 88.52 2 A 1 ATOM 14 C CG . PHE A 1 2 ? -6.846 -4.681 2.732 1.00 84.02 2 A 1 ATOM 15 C CD1 . PHE A 1 2 ? -6.751 -5.223 4.001 1.00 83.18 2 A 1 ATOM 16 C CD2 . PHE A 1 2 ? -5.951 -5.080 1.762 1.00 80.53 2 A 1 ATOM 17 C CE1 . PHE A 1 2 ? -5.775 -6.151 4.303 1.00 80.07 2 A 1 ATOM 18 C CE2 . PHE A 1 2 ? -4.963 -6.010 2.055 1.00 79.62 2 A 1 ATOM 19 C CZ . PHE A 1 2 ? -4.876 -6.547 3.327 1.00 77.53 2 A 1 ATOM 20 N N . THR A 1 3 ? -7.297 -0.963 0.882 1.00 92.15 3 A 1 ATOM 21 C CA . THR A 1 3 ? -6.571 -0.239 -0.159 1.00 93.46 3 A 1 ATOM 22 C C . THR A 1 3 ? -5.800 0.941 0.423 1.00 94.37 3 A 1 ATOM 23 O O . THR A 1 3 ? -4.704 1.271 -0.031 1.00 92.88 3 A 1 ATOM 24 C CB . THR A 1 3 ? -7.528 0.280 -1.240 1.00 91.80 3 A 1 ATOM 25 O OG1 . THR A 1 3 ? -8.579 1.024 -0.635 1.00 86.00 3 A 1 ATOM 26 C CG2 . THR A 1 3 ? -8.106 -0.869 -2.040 1.00 84.40 3 A 1 ATOM 27 N N . VAL A 1 4 ? -6.378 1.568 1.435 1.00 95.57 4 A 1 ATOM 28 C CA . VAL A 1 4 ? -5.740 2.703 2.100 1.00 95.66 4 A 1 ATOM 29 C C . VAL A 1 4 ? -4.455 2.260 2.792 1.00 95.74 4 A 1 ATOM 30 O O . VAL A 1 4 ? -3.442 2.960 2.767 1.00 94.46 4 A 1 ATOM 31 C CB . VAL A 1 4 ? -6.681 3.348 3.129 1.00 94.82 4 A 1 ATOM 32 C CG1 . VAL A 1 4 ? -5.996 4.515 3.828 1.00 90.79 4 A 1 ATOM 33 C CG2 . VAL A 1 4 ? -7.966 3.811 2.461 1.00 90.43 4 A 1 ATOM 34 N N . PHE A 1 5 ? -4.507 1.093 3.407 1.00 92.87 5 A 1 ATOM 35 C CA . PHE A 1 5 ? -3.342 0.536 4.089 1.00 92.98 5 A 1 ATOM 36 C C . PHE A 1 5 ? -2.186 0.338 3.113 1.00 94.52 5 A 1 ATOM 37 O O . PHE A 1 5 ? -1.048 0.714 3.396 1.00 94.14 5 A 1 ATOM 38 C CB . PHE A 1 5 ? -3.708 -0.797 4.740 1.00 92.32 5 A 1 ATOM 39 C CG . PHE A 1 5 ? -2.531 -1.479 5.375 1.00 91.07 5 A 1 ATOM 40 C CD1 . PHE A 1 5 ? -1.978 -0.980 6.542 1.00 88.53 5 A 1 ATOM 41 C CD2 . PHE A 1 5 ? -1.979 -2.609 4.795 1.00 88.91 5 A 1 ATOM 42 C CE1 . PHE A 1 5 ? -0.885 -1.598 7.124 1.00 87.13 5 A 1 ATOM 43 C CE2 . PHE A 1 5 ? -0.881 -3.230 5.378 1.00 87.33 5 A 1 ATOM 44 C CZ . PHE A 1 5 ? -0.335 -2.723 6.539 1.00 87.00 5 A 1 ATOM 45 N N . LEU A 1 6 ? -2.492 -0.241 1.963 1.00 94.81 6 A 1 ATOM 46 C CA . LEU A 1 6 ? -1.485 -0.478 0.935 1.00 95.17 6 A 1 ATOM 47 C C . LEU A 1 6 ? -0.916 0.837 0.417 1.00 95.99 6 A 1 ATOM 48 O O . LEU A 1 6 ? 0.274 0.935 0.108 1.00 95.94 6 A 1 ATOM 49 C CB . LEU A 1 6 ? -2.097 -1.271 -0.221 1.00 94.71 6 A 1 ATOM 50 C CG . LEU A 1 6 ? -2.486 -2.704 0.131 1.00 86.70 6 A 1 ATOM 51 C CD1 . LEU A 1 6 ? -3.184 -3.367 -1.046 1.00 86.27 6 A 1 ATOM 52 C CD2 . LEU A 1 6 ? -1.259 -3.510 0.535 1.00 85.66 6 A 1 ATOM 53 N N . LEU A 1 7 ? -1.773 1.838 0.329 1.00 95.38 7 A 1 ATOM 54 C CA . LEU A 1 7 ? -1.367 3.159 -0.151 1.00 95.48 7 A 1 ATOM 55 C C . LEU A 1 7 ? -0.325 3.770 0.781 1.00 96.22 7 A 1 ATOM 56 O O . LEU A 1 7 ? 0.680 4.334 0.335 1.00 95.95 7 A 1 ATOM 57 C CB . LEU A 1 7 ? -2.598 4.067 -0.256 1.00 94.86 7 A 1 ATOM 58 C CG . LEU A 1 7 ? -2.468 5.218 -1.254 1.00 87.88 7 A 1 ATOM 59 C CD1 . LEU A 1 7 ? -3.820 5.888 -1.459 1.00 87.29 7 A 1 ATOM 60 C CD2 . LEU A 1 7 ? -1.454 6.244 -0.798 1.00 86.38 7 A 1 ATOM 61 N N . VAL A 1 8 ? -0.560 3.661 2.077 1.00 95.42 8 A 1 ATOM 62 C CA . VAL A 1 8 ? 0.360 4.200 3.077 1.00 95.63 8 A 1 ATOM 63 C C . VAL A 1 8 ? 1.704 3.485 3.021 1.00 96.32 8 A 1 ATOM 64 O O . VAL A 1 8 ? 2.763 4.117 3.076 1.00 95.95 8 A 1 ATOM 65 C CB . VAL A 1 8 ? -0.227 4.070 4.491 1.00 94.83 8 A 1 ATOM 66 C CG1 . VAL A 1 8 ? 0.778 4.537 5.537 1.00 92.72 8 A 1 ATOM 67 C CG2 . VAL A 1 8 ? -1.513 4.876 4.605 1.00 92.59 8 A 1 ATOM 68 N N . VAL A 1 9 ? 1.658 2.176 2.915 1.00 95.75 9 A 1 ATOM 69 C CA . VAL A 1 9 ? 2.875 1.374 2.840 1.00 95.92 9 A 1 ATOM 70 C C . VAL A 1 9 ? 3.680 1.734 1.597 1.00 96.49 9 A 1 ATOM 71 O O . VAL A 1 9 ? 4.907 1.846 1.649 1.00 96.11 9 A 1 ATOM 72 C CB . VAL A 1 9 ? 2.548 -0.127 2.823 1.00 95.07 9 A 1 ATOM 73 C CG1 . VAL A 1 9 ? 3.815 -0.955 2.643 1.00 93.08 9 A 1 ATOM 74 C CG2 . VAL A 1 9 ? 1.840 -0.523 4.107 1.00 93.01 9 A 1 ATOM 75 N N . LEU A 1 10 ? 2.984 1.914 0.490 1.00 96.17 10 A 1 ATOM 76 C CA . LEU A 1 10 ? 3.621 2.259 -0.777 1.00 95.79 10 A 1 ATOM 77 C C . LEU A 1 10 ? 4.310 3.616 -0.676 1.00 96.08 10 A 1 ATOM 78 O O . LEU A 1 10 ? 5.442 3.792 -1.122 1.00 95.49 10 A 1 ATOM 79 C CB . LEU A 1 10 ? 2.578 2.279 -1.901 1.00 95.01 10 A 1 ATOM 80 C CG . LEU A 1 10 ? 3.090 1.822 -3.270 1.00 88.70 10 A 1 ATOM 81 C CD1 . LEU A 1 10 ? 4.233 2.684 -3.756 1.00 86.71 10 A 1 ATOM 82 C CD2 . LEU A 1 10 ? 3.507 0.359 -3.194 1.00 86.04 10 A 1 ATOM 83 N N . ALA A 1 11 ? 3.613 4.577 -0.085 1.00 96.25 11 A 1 ATOM 84 C CA . ALA A 1 11 ? 4.151 5.925 0.077 1.00 95.90 11 A 1 ATOM 85 C C . ALA A 1 11 ? 5.409 5.916 0.937 1.00 96.05 11 A 1 ATOM 86 O O . ALA A 1 11 ? 6.372 6.629 0.657 1.00 94.31 11 A 1 ATOM 87 C CB . ALA A 1 11 ? 3.101 6.831 0.703 1.00 94.86 11 A 1 ATOM 88 N N . THR A 1 12 ? 5.398 5.109 1.980 1.00 95.93 12 A 1 ATOM 89 C CA . THR A 1 12 ? 6.544 4.997 2.877 1.00 95.16 12 A 1 ATOM 90 C C . THR A 1 12 ? 7.732 4.366 2.165 1.00 94.89 12 A 1 ATOM 91 O O . THR A 1 12 ? 8.877 4.783 2.357 1.00 92.44 12 A 1 ATOM 92 C CB . THR A 1 12 ? 6.197 4.152 4.108 1.00 93.79 12 A 1 ATOM 93 O OG1 . THR A 1 12 ? 5.052 4.691 4.763 1.00 87.69 12 A 1 ATOM 94 C CG2 . THR A 1 12 ? 7.365 4.128 5.084 1.00 87.12 12 A 1 ATOM 95 N N . ALA A 1 13 ? 7.464 3.367 1.352 1.00 96.40 13 A 1 ATOM 96 C CA . ALA A 1 13 ? 8.510 2.676 0.606 1.00 95.69 13 A 1 ATOM 97 C C . ALA A 1 13 ? 9.151 3.594 -0.430 1.00 95.94 13 A 1 ATOM 98 O O . ALA A 1 13 ? 10.358 3.528 -0.667 1.00 93.78 13 A 1 ATOM 99 C CB . ALA A 1 13 ? 7.936 1.440 -0.079 1.00 94.09 13 A 1 ATOM 100 N N . VAL A 1 14 ? 8.345 4.446 -1.041 1.00 94.65 14 A 1 ATOM 101 C CA . VAL A 1 14 ? 8.829 5.372 -2.060 1.00 93.79 14 A 1 ATOM 102 C C . VAL A 1 14 ? 9.709 6.457 -1.455 1.00 93.30 14 A 1 ATOM 103 O O . VAL A 1 14 ? 10.760 6.802 -2.001 1.00 90.20 14 A 1 ATOM 104 C CB . VAL A 1 14 ? 7.657 6.024 -2.812 1.00 91.90 14 A 1 ATOM 105 C CG1 . VAL A 1 14 ? 8.168 7.105 -3.758 1.00 86.12 14 A 1 ATOM 106 C CG2 . VAL A 1 14 ? 6.886 4.974 -3.585 1.00 87.05 14 A 1 ATOM 107 N N . VAL A 1 15 ? 9.266 7.010 -0.336 1.00 92.26 15 A 1 ATOM 108 C CA . VAL A 1 15 ? 10.010 8.077 0.324 1.00 90.75 15 A 1 ATOM 109 C C . VAL A 1 15 ? 11.286 7.550 0.976 1.00 89.73 15 A 1 ATOM 110 O O . VAL A 1 15 ? 12.259 8.288 1.151 1.00 85.14 15 A 1 ATOM 111 C CB . VAL A 1 15 ? 9.146 8.779 1.396 1.00 86.98 15 A 1 ATOM 112 C CG1 . VAL A 1 15 ? 8.879 7.837 2.568 1.00 80.50 15 A 1 ATOM 113 C CG2 . VAL A 1 15 ? 9.831 10.041 1.886 1.00 82.19 15 A 1 ATOM 114 N N . SER A 1 16 ? 11.264 6.292 1.343 1.00 91.41 16 A 1 ATOM 115 C CA . SER A 1 16 ? 12.407 5.664 1.995 1.00 87.89 16 A 1 ATOM 116 C C . SER A 1 16 ? 13.270 4.942 0.979 1.00 83.91 16 A 1 ATOM 117 O O . SER A 1 16 ? 14.495 5.159 0.971 1.00 77.37 16 A 1 ATOM 118 C CB . SER A 1 16 ? 11.945 4.684 3.079 1.00 82.85 16 A 1 ATOM 119 O OG . SER A 1 16 ? 11.233 5.350 4.095 1.00 75.45 16 A 1 ATOM 120 O OXT . SER A 1 16 ? 12.721 4.156 0.207 1.00 75.28 16 A 1 #