# 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_spkb43652 # _entry.id spkb43652 # 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" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[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 ALA 3 1 n VAL 4 1 n LEU 5 1 n LEU 6 1 n PHE 7 1 n ALA 8 1 n ALA 9 1 n LEU 10 1 n VAL 11 1 n ALA 12 1 n THR 13 1 n ALA 14 1 n TYR 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 @ 2025-07-04 03:46:10)" _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 93.84 _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 84.78 1 1 A LEU 2 2 88.69 1 2 A ALA 3 2 96.63 1 3 A VAL 4 2 96.94 1 4 A LEU 5 2 94.98 1 5 A LEU 6 2 94.73 1 6 A PHE 7 2 95.58 1 7 A ALA 8 2 97.85 1 8 A ALA 9 2 97.98 1 9 A LEU 10 2 95.81 1 10 A VAL 11 2 96.95 1 11 A ALA 12 2 97.85 1 12 A THR 13 2 95.52 1 13 A ALA 14 2 96.88 1 14 A TYR 15 2 91.01 1 15 A SER 16 2 86.83 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 ALA . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n LEU . 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 TYR . 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 ? -5.506 4.849 14.350 1.00 90.13 1 A 1 ATOM 2 C CA . MET A 1 1 ? -4.239 4.554 13.653 1.00 90.32 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.423 4.632 12.140 1.00 90.86 1 A 1 ATOM 4 O O . MET A 1 1 ? -5.507 4.369 11.625 1.00 89.54 1 A 1 ATOM 5 C CB . MET A 1 1 ? -3.729 3.156 14.017 1.00 84.39 1 A 1 ATOM 6 C CG . MET A 1 1 ? -3.142 3.096 15.426 1.00 80.85 1 A 1 ATOM 7 S SD . MET A 1 1 ? -4.405 3.104 16.686 1.00 80.08 1 A 1 ATOM 8 C CE . MET A 1 1 ? -3.392 3.050 18.152 1.00 72.03 1 A 1 ATOM 9 N N . LEU A 1 2 ? -3.358 4.991 11.418 1.00 89.55 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -3.406 5.076 9.961 1.00 93.30 2 A 1 ATOM 11 C C . LEU A 1 2 ? -2.159 4.452 9.329 1.00 96.04 2 A 1 ATOM 12 O O . LEU A 1 2 ? -2.016 4.443 8.106 1.00 95.22 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -3.583 6.538 9.535 1.00 90.48 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -2.410 7.489 9.740 1.00 84.07 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -1.931 7.467 11.189 1.00 82.20 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -1.266 7.173 8.795 1.00 78.69 2 A 1 ATOM 17 N N . ALA A 1 3 ? -1.281 3.926 10.166 1.00 95.86 3 A 1 ATOM 18 C CA . ALA A 1 3 ? -0.057 3.293 9.677 1.00 96.94 3 A 1 ATOM 19 C C . ALA A 1 3 ? -0.381 2.081 8.811 1.00 97.70 3 A 1 ATOM 20 O O . ALA A 1 3 ? 0.244 1.854 7.773 1.00 96.88 3 A 1 ATOM 21 C CB . ALA A 1 3 ? 0.821 2.880 10.857 1.00 95.76 3 A 1 ATOM 22 N N . VAL A 1 4 ? -1.379 1.307 9.232 1.00 97.50 4 A 1 ATOM 23 C CA . VAL A 1 4 ? -1.800 0.119 8.487 1.00 97.88 4 A 1 ATOM 24 C C . VAL A 1 4 ? -2.394 0.518 7.143 1.00 98.18 4 A 1 ATOM 25 O O . VAL A 1 4 ? -2.163 -0.139 6.127 1.00 97.88 4 A 1 ATOM 26 C CB . VAL A 1 4 ? -2.825 -0.697 9.294 1.00 97.44 4 A 1 ATOM 27 C CG1 . VAL A 1 4 ? -3.243 -1.937 8.520 1.00 94.85 4 A 1 ATOM 28 C CG2 . VAL A 1 4 ? -2.239 -1.092 10.645 1.00 94.85 4 A 1 ATOM 29 N N . LEU A 1 5 ? -3.162 1.601 7.133 1.00 96.86 5 A 1 ATOM 30 C CA . LEU A 1 5 ? -3.799 2.080 5.909 1.00 97.24 5 A 1 ATOM 31 C C . LEU A 1 5 ? -2.755 2.568 4.910 1.00 97.79 5 A 1 ATOM 32 O O . LEU A 1 5 ? -2.837 2.270 3.718 1.00 97.75 5 A 1 ATOM 33 C CB . LEU A 1 5 ? -4.767 3.214 6.247 1.00 97.04 5 A 1 ATOM 34 C CG . LEU A 1 5 ? -5.825 2.845 7.280 1.00 92.09 5 A 1 ATOM 35 C CD1 . LEU A 1 5 ? -6.625 4.085 7.668 1.00 90.66 5 A 1 ATOM 36 C CD2 . LEU A 1 5 ? -6.752 1.770 6.738 1.00 90.42 5 A 1 ATOM 37 N N . LEU A 1 6 ? -1.792 3.321 5.401 1.00 97.29 6 A 1 ATOM 38 C CA . LEU A 1 6 ? -0.736 3.854 4.547 1.00 97.41 6 A 1 ATOM 39 C C . LEU A 1 6 ? 0.114 2.736 3.959 1.00 97.85 6 A 1 ATOM 40 O O . LEU A 1 6 ? 0.393 2.707 2.758 1.00 97.89 6 A 1 ATOM 41 C CB . LEU A 1 6 ? 0.135 4.818 5.354 1.00 97.21 6 A 1 ATOM 42 C CG . LEU A 1 6 ? 0.184 6.229 4.785 1.00 91.34 6 A 1 ATOM 43 C CD1 . LEU A 1 6 ? 0.824 7.183 5.782 1.00 89.49 6 A 1 ATOM 44 C CD2 . LEU A 1 6 ? 0.946 6.243 3.475 1.00 89.36 6 A 1 ATOM 45 N N . PHE A 1 7 ? 0.520 1.813 4.812 1.00 97.32 7 A 1 ATOM 46 C CA . PHE A 1 7 ? 1.346 0.690 4.374 1.00 97.51 7 A 1 ATOM 47 C C . PHE A 1 7 ? 0.572 -0.215 3.422 1.00 98.04 7 A 1 ATOM 48 O O . PHE A 1 7 ? 1.087 -0.629 2.385 1.00 97.95 7 A 1 ATOM 49 C CB . PHE A 1 7 ? 1.811 -0.104 5.595 1.00 97.16 7 A 1 ATOM 50 C CG . PHE A 1 7 ? 3.024 -0.947 5.303 1.00 95.84 7 A 1 ATOM 51 C CD1 . PHE A 1 7 ? 4.269 -0.357 5.168 1.00 94.34 7 A 1 ATOM 52 C CD2 . PHE A 1 7 ? 2.911 -2.319 5.169 1.00 94.46 7 A 1 ATOM 53 C CE1 . PHE A 1 7 ? 5.391 -1.122 4.896 1.00 92.93 7 A 1 ATOM 54 C CE2 . PHE A 1 7 ? 4.033 -3.092 4.893 1.00 92.74 7 A 1 ATOM 55 C CZ . PHE A 1 7 ? 5.272 -2.495 4.755 1.00 93.14 7 A 1 ATOM 56 N N . ALA A 1 8 ? -0.672 -0.518 3.776 1.00 97.82 8 A 1 ATOM 57 C CA . ALA A 1 8 ? -1.506 -1.389 2.950 1.00 97.89 8 A 1 ATOM 58 C C . ALA A 1 8 ? -1.788 -0.756 1.593 1.00 98.19 8 A 1 ATOM 59 O O . ALA A 1 8 ? -1.780 -1.438 0.568 1.00 97.88 8 A 1 ATOM 60 C CB . ALA A 1 8 ? -2.819 -1.681 3.673 1.00 97.48 8 A 1 ATOM 61 N N . ALA A 1 9 ? -2.040 0.545 1.582 1.00 98.15 9 A 1 ATOM 62 C CA . ALA A 1 9 ? -2.328 1.253 0.340 1.00 98.04 9 A 1 ATOM 63 C C . ALA A 1 9 ? -1.120 1.242 -0.588 1.00 98.25 9 A 1 ATOM 64 O O . ALA A 1 9 ? -1.253 1.027 -1.792 1.00 97.81 9 A 1 ATOM 65 C CB . ALA A 1 9 ? -2.739 2.688 0.648 1.00 97.64 9 A 1 ATOM 66 N N . LEU A 1 10 ? 0.043 1.480 -0.028 1.00 97.81 10 A 1 ATOM 67 C CA . LEU A 1 10 ? 1.273 1.491 -0.813 1.00 97.75 10 A 1 ATOM 68 C C . LEU A 1 10 ? 1.565 0.111 -1.389 1.00 98.01 10 A 1 ATOM 69 O O . LEU A 1 10 ? 1.966 -0.017 -2.546 1.00 97.60 10 A 1 ATOM 70 C CB . LEU A 1 10 ? 2.441 1.947 0.061 1.00 97.41 10 A 1 ATOM 71 C CG . LEU A 1 10 ? 3.755 2.101 -0.691 1.00 93.62 10 A 1 ATOM 72 C CD1 . LEU A 1 10 ? 3.639 3.160 -1.769 1.00 92.26 10 A 1 ATOM 73 C CD2 . LEU A 1 10 ? 4.878 2.440 0.271 1.00 92.01 10 A 1 ATOM 74 N N . VAL A 1 11 ? 1.357 -0.917 -0.585 1.00 97.90 11 A 1 ATOM 75 C CA . VAL A 1 11 ? 1.594 -2.290 -1.027 1.00 97.73 11 A 1 ATOM 76 C C . VAL A 1 11 ? 0.568 -2.702 -2.077 1.00 97.82 11 A 1 ATOM 77 O O . VAL A 1 11 ? 0.896 -3.392 -3.046 1.00 97.55 11 A 1 ATOM 78 C CB . VAL A 1 11 ? 1.539 -3.257 0.165 1.00 97.07 11 A 1 ATOM 79 C CG1 . VAL A 1 11 ? 1.661 -4.699 -0.309 1.00 95.01 11 A 1 ATOM 80 C CG2 . VAL A 1 11 ? 2.650 -2.932 1.151 1.00 95.58 11 A 1 ATOM 81 N N . ALA A 1 12 ? -0.675 -2.275 -1.892 1.00 98.20 12 A 1 ATOM 82 C CA . ALA A 1 12 ? -1.746 -2.617 -2.823 1.00 97.98 12 A 1 ATOM 83 C C . ALA A 1 12 ? -1.479 -2.035 -4.205 1.00 98.13 12 A 1 ATOM 84 O O . ALA A 1 12 ? -1.663 -2.711 -5.216 1.00 97.54 12 A 1 ATOM 85 C CB . ALA A 1 12 ? -3.078 -2.104 -2.289 1.00 97.39 12 A 1 ATOM 86 N N . THR A 1 13 ? -1.043 -0.783 -4.260 1.00 97.92 13 A 1 ATOM 87 C CA . THR A 1 13 ? -0.773 -0.130 -5.541 1.00 97.60 13 A 1 ATOM 88 C C . THR A 1 13 ? 0.440 -0.750 -6.224 1.00 97.62 13 A 1 ATOM 89 O O . THR A 1 13 ? 0.504 -0.821 -7.451 1.00 96.39 13 A 1 ATOM 90 C CB . THR A 1 13 ? -0.552 1.377 -5.346 1.00 96.47 13 A 1 ATOM 91 O OG1 . THR A 1 13 ? -0.415 2.001 -6.624 1.00 91.53 13 A 1 ATOM 92 C CG2 . THR A 1 13 ? 0.701 1.647 -4.540 1.00 91.12 13 A 1 ATOM 93 N N . ALA A 1 14 ? 1.396 -1.204 -5.430 1.00 97.51 14 A 1 ATOM 94 C CA . ALA A 1 14 ? 2.597 -1.836 -5.969 1.00 97.18 14 A 1 ATOM 95 C C . ALA A 1 14 ? 2.299 -3.243 -6.474 1.00 97.22 14 A 1 ATOM 96 O O . ALA A 1 14 ? 2.923 -3.717 -7.425 1.00 96.14 14 A 1 ATOM 97 C CB . ALA A 1 14 ? 3.684 -1.887 -4.900 1.00 96.36 14 A 1 ATOM 98 N N . TYR A 1 15 ? 1.333 -3.906 -5.839 1.00 96.59 15 A 1 ATOM 99 C CA . TYR A 1 15 ? 0.956 -5.267 -6.214 1.00 95.37 15 A 1 ATOM 100 C C . TYR A 1 15 ? -0.288 -5.255 -7.104 1.00 94.52 15 A 1 ATOM 101 O O . TYR A 1 15 ? -1.268 -5.952 -6.836 1.00 91.43 15 A 1 ATOM 102 C CB . TYR A 1 15 ? 0.682 -6.104 -4.957 1.00 93.82 15 A 1 ATOM 103 C CG . TYR A 1 15 ? 1.943 -6.555 -4.257 1.00 91.77 15 A 1 ATOM 104 C CD1 . TYR A 1 15 ? 2.908 -5.645 -3.858 1.00 89.41 15 A 1 ATOM 105 C CD2 . TYR A 1 15 ? 2.163 -7.903 -3.989 1.00 88.79 15 A 1 ATOM 106 C CE1 . TYR A 1 15 ? 4.067 -6.051 -3.222 1.00 88.23 15 A 1 ATOM 107 C CE2 . TYR A 1 15 ? 3.316 -8.326 -3.346 1.00 87.47 15 A 1 ATOM 108 C CZ . TYR A 1 15 ? 4.262 -7.393 -2.965 1.00 87.79 15 A 1 ATOM 109 O OH . TYR A 1 15 ? 5.414 -7.805 -2.327 1.00 86.92 15 A 1 ATOM 110 N N . SER A 1 16 ? -0.238 -4.462 -8.167 1.00 94.06 16 A 1 ATOM 111 C CA . SER A 1 16 ? -1.374 -4.371 -9.085 1.00 91.76 16 A 1 ATOM 112 C C . SER A 1 16 ? -0.926 -4.616 -10.518 1.00 88.71 16 A 1 ATOM 113 O O . SER A 1 16 ? -1.423 -3.946 -11.439 1.00 83.82 16 A 1 ATOM 114 C CB . SER A 1 16 ? -2.032 -2.997 -8.955 1.00 87.69 16 A 1 ATOM 115 O OG . SER A 1 16 ? -1.160 -1.988 -9.385 1.00 81.12 16 A 1 ATOM 116 O OXT . SER A 1 16 ? -0.087 -5.514 -10.736 1.00 80.68 16 A 1 #