# 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_spkb21735 # _entry.id spkb21735 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "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" "C3 H7 N O3" 105.093 SER y SERINE C([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 ALA 2 1 n TYR 3 1 n LEU 4 1 n GLY 5 1 n LEU 6 1 n LEU 7 1 n SER 8 1 n LEU 9 1 n VAL 10 1 n ALA 11 1 n LEU 12 1 n GLN 13 1 n SER 14 1 n LEU 15 1 n VAL 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 12:43:50)" _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 93.58 _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 81.63 1 1 A ALA 2 2 91.20 1 2 A TYR 3 2 92.31 1 3 A LEU 4 2 94.36 1 4 A GLY 5 2 96.85 1 5 A LEU 6 2 95.49 1 6 A LEU 7 2 95.75 1 7 A SER 8 2 95.84 1 8 A LEU 9 2 96.02 1 9 A VAL 10 2 96.74 1 10 A ALA 11 2 97.60 1 11 A LEU 12 2 95.78 1 12 A GLN 13 2 92.46 1 13 A SER 14 2 95.56 1 14 A LEU 15 2 94.92 1 15 A VAL 16 2 89.28 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 ALA . 2 A 2 A 3 1 n TYR . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n GLY . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n SER . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n GLN . 13 A 13 A 14 1 n SER . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n VAL . 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 ? -2.705 0.295 12.443 1.00 85.62 1 A 1 ATOM 2 C CA . MET A 1 1 ? -1.881 -0.383 11.426 1.00 87.41 1 A 1 ATOM 3 C C . MET A 1 1 ? -2.732 -0.842 10.247 1.00 87.26 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.229 -1.464 9.315 1.00 86.32 1 A 1 ATOM 5 C CB . MET A 1 1 ? -1.176 -1.597 12.036 1.00 82.64 1 A 1 ATOM 6 C CG . MET A 1 1 ? -0.300 -1.233 13.218 1.00 79.05 1 A 1 ATOM 7 S SD . MET A 1 1 ? 0.402 -2.693 13.992 1.00 77.30 1 A 1 ATOM 8 C CE . MET A 1 1 ? 0.942 -1.992 15.535 1.00 67.46 1 A 1 ATOM 9 N N . ALA A 1 2 ? -4.011 -0.513 10.302 1.00 87.29 2 A 1 ATOM 10 C CA . ALA A 1 2 ? -4.928 -0.881 9.228 1.00 91.90 2 A 1 ATOM 11 C C . ALA A 1 2 ? -4.621 -0.113 7.947 1.00 94.55 2 A 1 ATOM 12 O O . ALA A 1 2 ? -4.880 -0.590 6.843 1.00 93.50 2 A 1 ATOM 13 C CB . ALA A 1 2 ? -6.370 -0.627 9.667 1.00 88.74 2 A 1 ATOM 14 N N . TYR A 1 3 ? -4.063 1.082 8.111 1.00 93.03 3 A 1 ATOM 15 C CA . TYR A 1 3 ? -3.721 1.927 6.969 1.00 95.44 3 A 1 ATOM 16 C C . TYR A 1 3 ? -2.559 1.354 6.160 1.00 96.82 3 A 1 ATOM 17 O O . TYR A 1 3 ? -2.306 1.795 5.037 1.00 96.18 3 A 1 ATOM 18 C CB . TYR A 1 3 ? -3.383 3.343 7.445 1.00 94.30 3 A 1 ATOM 19 C CG . TYR A 1 3 ? -2.462 3.363 8.648 1.00 92.02 3 A 1 ATOM 20 C CD1 . TYR A 1 3 ? -1.105 3.113 8.507 1.00 91.18 3 A 1 ATOM 21 C CD2 . TYR A 1 3 ? -2.964 3.638 9.913 1.00 90.45 3 A 1 ATOM 22 C CE1 . TYR A 1 3 ? -0.262 3.131 9.608 1.00 90.02 3 A 1 ATOM 23 C CE2 . TYR A 1 3 ? -2.122 3.656 11.019 1.00 89.04 3 A 1 ATOM 24 C CZ . TYR A 1 3 ? -0.777 3.404 10.856 1.00 90.43 3 A 1 ATOM 25 O OH . TYR A 1 3 ? 0.060 3.422 11.950 1.00 88.85 3 A 1 ATOM 26 N N . LEU A 1 4 ? -1.864 0.377 6.709 1.00 95.60 4 A 1 ATOM 27 C CA . LEU A 1 4 ? -0.739 -0.250 6.019 1.00 96.44 4 A 1 ATOM 28 C C . LEU A 1 4 ? -1.207 -0.927 4.737 1.00 97.26 4 A 1 ATOM 29 O O . LEU A 1 4 ? -0.492 -0.947 3.734 1.00 96.73 4 A 1 ATOM 30 C CB . LEU A 1 4 ? -0.060 -1.266 6.940 1.00 95.71 4 A 1 ATOM 31 C CG . LEU A 1 4 ? 0.716 -0.639 8.096 1.00 93.10 4 A 1 ATOM 32 C CD1 . LEU A 1 4 ? 1.237 -1.725 9.027 1.00 90.58 4 A 1 ATOM 33 C CD2 . LEU A 1 4 ? 1.868 0.201 7.568 1.00 89.44 4 A 1 ATOM 34 N N . GLY A 1 5 ? -2.414 -1.468 4.760 1.00 96.04 5 A 1 ATOM 35 C CA . GLY A 1 5 ? -2.991 -2.101 3.579 1.00 96.81 5 A 1 ATOM 36 C C . GLY A 1 5 ? -3.191 -1.104 2.460 1.00 97.50 5 A 1 ATOM 37 O O . GLY A 1 5 ? -2.929 -1.399 1.290 1.00 97.05 5 A 1 ATOM 38 N N . LEU A 1 6 ? -3.650 0.092 2.823 1.00 96.82 6 A 1 ATOM 39 C CA . LEU A 1 6 ? -3.859 1.162 1.851 1.00 97.08 6 A 1 ATOM 40 C C . LEU A 1 6 ? -2.529 1.634 1.285 1.00 97.55 6 A 1 ATOM 41 O O . LEU A 1 6 ? -2.415 1.928 0.093 1.00 97.15 6 A 1 ATOM 42 C CB . LEU A 1 6 ? -4.584 2.333 2.510 1.00 96.65 6 A 1 ATOM 43 C CG . LEU A 1 6 ? -5.983 1.997 3.023 1.00 94.41 6 A 1 ATOM 44 C CD1 . LEU A 1 6 ? -6.540 3.160 3.829 1.00 92.65 6 A 1 ATOM 45 C CD2 . LEU A 1 6 ? -6.910 1.671 1.858 1.00 91.58 6 A 1 ATOM 46 N N . LEU A 1 7 ? -1.528 1.703 2.142 1.00 97.37 7 A 1 ATOM 47 C CA . LEU A 1 7 ? -0.196 2.129 1.724 1.00 97.29 7 A 1 ATOM 48 C C . LEU A 1 7 ? 0.372 1.171 0.682 1.00 97.62 7 A 1 ATOM 49 O O . LEU A 1 7 ? 1.019 1.590 -0.280 1.00 97.34 7 A 1 ATOM 50 C CB . LEU A 1 7 ? 0.732 2.192 2.943 1.00 96.88 7 A 1 ATOM 51 C CG . LEU A 1 7 ? 1.981 3.036 2.729 1.00 94.56 7 A 1 ATOM 52 C CD1 . LEU A 1 7 ? 1.624 4.514 2.656 1.00 92.73 7 A 1 ATOM 53 C CD2 . LEU A 1 7 ? 2.981 2.790 3.851 1.00 92.24 7 A 1 ATOM 54 N N . SER A 1 8 ? 0.121 -0.111 0.874 1.00 96.99 8 A 1 ATOM 55 C CA . SER A 1 8 ? 0.588 -1.137 -0.058 1.00 97.24 8 A 1 ATOM 56 C C . SER A 1 8 ? -0.084 -0.977 -1.418 1.00 97.66 8 A 1 ATOM 57 O O . SER A 1 8 ? 0.554 -1.128 -2.461 1.00 97.10 8 A 1 ATOM 58 C CB . SER A 1 8 ? 0.301 -2.529 0.501 1.00 96.42 8 A 1 ATOM 59 O OG . SER A 1 8 ? 0.856 -3.518 -0.339 1.00 89.64 8 A 1 ATOM 60 N N . LEU A 1 9 ? -1.371 -0.647 -1.402 1.00 97.52 9 A 1 ATOM 61 C CA . LEU A 1 9 ? -2.126 -0.444 -2.638 1.00 97.52 9 A 1 ATOM 62 C C . LEU A 1 9 ? -1.581 0.745 -3.416 1.00 97.90 9 A 1 ATOM 63 O O . LEU A 1 9 ? -1.523 0.717 -4.648 1.00 97.60 9 A 1 ATOM 64 C CB . LEU A 1 9 ? -3.601 -0.222 -2.313 1.00 97.16 9 A 1 ATOM 65 C CG . LEU A 1 9 ? -4.332 -1.472 -1.831 1.00 94.80 9 A 1 ATOM 66 C CD1 . LEU A 1 9 ? -5.714 -1.110 -1.314 1.00 93.10 9 A 1 ATOM 67 C CD2 . LEU A 1 9 ? -4.445 -2.488 -2.963 1.00 92.58 9 A 1 ATOM 68 N N . VAL A 1 10 ? -1.187 1.776 -2.697 1.00 97.59 10 A 1 ATOM 69 C CA . VAL A 1 10 ? -0.625 2.971 -3.323 1.00 97.42 10 A 1 ATOM 70 C C . VAL A 1 10 ? 0.653 2.622 -4.078 1.00 97.80 10 A 1 ATOM 71 O O . VAL A 1 10 ? 0.890 3.110 -5.187 1.00 97.60 10 A 1 ATOM 72 C CB . VAL A 1 10 ? -0.333 4.054 -2.273 1.00 96.88 10 A 1 ATOM 73 C CG1 . VAL A 1 10 ? 0.344 5.261 -2.914 1.00 94.69 10 A 1 ATOM 74 C CG2 . VAL A 1 10 ? -1.622 4.486 -1.590 1.00 95.22 10 A 1 ATOM 75 N N . ALA A 1 11 ? 1.473 1.777 -3.480 1.00 97.74 11 A 1 ATOM 76 C CA . ALA A 1 11 ? 2.724 1.358 -4.106 1.00 97.66 11 A 1 ATOM 77 C C . ALA A 1 11 ? 2.452 0.528 -5.359 1.00 97.92 11 A 1 ATOM 78 O O . ALA A 1 11 ? 3.148 0.659 -6.367 1.00 97.45 11 A 1 ATOM 79 C CB . ALA A 1 11 ? 3.563 0.563 -3.114 1.00 97.21 11 A 1 ATOM 80 N N . LEU A 1 12 ? 1.431 -0.319 -5.290 1.00 97.62 12 A 1 ATOM 81 C CA . LEU A 1 12 ? 1.065 -1.164 -6.424 1.00 97.51 12 A 1 ATOM 82 C C . LEU A 1 12 ? 0.559 -0.330 -7.591 1.00 97.62 12 A 1 ATOM 83 O O . LEU A 1 12 ? 0.969 -0.537 -8.734 1.00 96.98 12 A 1 ATOM 84 C CB . LEU A 1 12 ? -0.003 -2.173 -6.003 1.00 97.12 12 A 1 ATOM 85 C CG . LEU A 1 12 ? 0.509 -3.291 -5.100 1.00 94.92 12 A 1 ATOM 86 C CD1 . LEU A 1 12 ? -0.657 -4.078 -4.522 1.00 92.71 12 A 1 ATOM 87 C CD2 . LEU A 1 12 ? 1.435 -4.220 -5.875 1.00 91.75 12 A 1 ATOM 88 N N . GLN A 1 13 ? -0.326 0.615 -7.312 1.00 97.15 13 A 1 ATOM 89 C CA . GLN A 1 13 ? -0.882 1.467 -8.361 1.00 96.74 13 A 1 ATOM 90 C C . GLN A 1 13 ? 0.199 2.333 -8.996 1.00 97.14 13 A 1 ATOM 91 O O . GLN A 1 13 ? 0.088 2.719 -10.159 1.00 96.13 13 A 1 ATOM 92 C CB . GLN A 1 13 ? -1.990 2.352 -7.787 1.00 95.83 13 A 1 ATOM 93 C CG . GLN A 1 13 ? -1.479 3.476 -6.922 1.00 91.61 13 A 1 ATOM 94 C CD . GLN A 1 13 ? -2.523 4.539 -6.698 1.00 89.35 13 A 1 ATOM 95 O OE1 . GLN A 1 13 ? -2.455 5.617 -7.274 1.00 84.99 13 A 1 ATOM 96 N NE2 . GLN A 1 13 ? -3.510 4.263 -5.872 1.00 83.18 13 A 1 ATOM 97 N N . SER A 1 14 ? 1.238 2.628 -8.241 1.00 97.00 14 A 1 ATOM 98 C CA . SER A 1 14 ? 2.343 3.448 -8.730 1.00 97.21 14 A 1 ATOM 99 C C . SER A 1 14 ? 3.142 2.716 -9.802 1.00 97.43 14 A 1 ATOM 100 O O . SER A 1 14 ? 3.569 3.317 -10.790 1.00 95.73 14 A 1 ATOM 101 C CB . SER A 1 14 ? 3.266 3.839 -7.578 1.00 96.25 14 A 1 ATOM 102 O OG . SER A 1 14 ? 4.271 4.719 -8.031 1.00 89.74 14 A 1 ATOM 103 N N . LEU A 1 15 ? 3.363 1.425 -9.606 1.00 97.31 15 A 1 ATOM 104 C CA . LEU A 1 15 ? 4.117 0.621 -10.570 1.00 97.07 15 A 1 ATOM 105 C C . LEU A 1 15 ? 3.221 0.096 -11.687 1.00 97.23 15 A 1 ATOM 106 O O . LEU A 1 15 ? 3.694 -0.179 -12.796 1.00 95.94 15 A 1 ATOM 107 C CB . LEU A 1 15 ? 4.812 -0.540 -9.851 1.00 96.47 15 A 1 ATOM 108 C CG . LEU A 1 15 ? 3.871 -1.593 -9.273 1.00 94.12 15 A 1 ATOM 109 C CD1 . LEU A 1 15 ? 3.671 -2.741 -10.253 1.00 91.46 15 A 1 ATOM 110 C CD2 . LEU A 1 15 ? 4.427 -2.126 -7.963 1.00 89.75 15 A 1 ATOM 111 N N . VAL A 1 16 ? 1.927 -0.050 -11.394 1.00 94.30 16 A 1 ATOM 112 C CA . VAL A 1 16 ? 0.966 -0.568 -12.372 1.00 93.98 16 A 1 ATOM 113 C C . VAL A 1 16 ? 0.367 0.578 -13.182 1.00 92.16 16 A 1 ATOM 114 O O . VAL A 1 16 ? -0.516 1.281 -12.677 1.00 90.08 16 A 1 ATOM 115 C CB . VAL A 1 16 ? -0.159 -1.367 -11.690 1.00 88.90 16 A 1 ATOM 116 C CG1 . VAL A 1 16 ? -1.159 -1.881 -12.722 1.00 82.56 16 A 1 ATOM 117 C CG2 . VAL A 1 16 ? 0.433 -2.533 -10.924 1.00 86.22 16 A 1 ATOM 118 O OXT . VAL A 1 16 ? 0.781 0.779 -14.317 1.00 86.07 16 A 1 #