# 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_spkb26651 # _entry.id spkb26651 # 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" "C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" C([C@@H](C(=O)O)N)C(=O)O ? "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" "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" # _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 SER 1 1 n LEU 2 1 n ILE 3 1 n LEU 4 1 n SER 5 1 n ILE 6 1 n LEU 7 1 n LEU 8 1 n TYR 9 1 n MET 10 1 n ALA 11 1 n ASP 12 1 n SER 13 # _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 @ 2025-07-12 10:27:02)" _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 95.84 _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 SER 1 2 96.14 1 1 A LEU 2 2 96.88 1 2 A ILE 3 2 97.95 1 3 A LEU 4 2 97.35 1 4 A SER 5 2 97.22 1 5 A ILE 6 2 97.54 1 6 A LEU 7 2 97.06 1 7 A LEU 8 2 96.62 1 8 A TYR 9 2 96.09 1 9 A MET 10 2 93.84 1 10 A ALA 11 2 97.58 1 11 A ASP 12 2 92.16 1 12 A SER 13 2 89.60 1 13 # _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 SER . 1 A 1 A 2 1 n LEU . 2 A 2 A 3 1 n ILE . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n TYR . 9 A 9 A 10 1 n MET . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n ASP . 12 A 12 A 13 1 n SER . 13 A 13 # _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 . SER A 1 1 ? -6.757 6.993 6.663 1.00 96.40 1 A 1 ATOM 2 C CA . SER A 1 1 ? -5.320 7.312 6.719 1.00 97.44 1 A 1 ATOM 3 C C . SER A 1 1 ? -4.612 6.884 5.436 1.00 97.54 1 A 1 ATOM 4 O O . SER A 1 1 ? -4.813 5.769 4.958 1.00 96.55 1 A 1 ATOM 5 C CB . SER A 1 1 ? -4.677 6.617 7.907 1.00 96.34 1 A 1 ATOM 6 O OG . SER A 1 1 ? -5.327 6.988 9.113 1.00 92.58 1 A 1 ATOM 7 N N . LEU A 1 2 ? -3.801 7.777 4.878 1.00 97.85 2 A 1 ATOM 8 C CA . LEU A 1 2 ? -3.072 7.501 3.639 1.00 98.18 2 A 1 ATOM 9 C C . LEU A 1 2 ? -1.886 6.576 3.892 1.00 98.46 2 A 1 ATOM 10 O O . LEU A 1 2 ? -1.555 5.719 3.072 1.00 98.19 2 A 1 ATOM 11 C CB . LEU A 1 2 ? -2.600 8.819 3.024 1.00 97.86 2 A 1 ATOM 12 C CG . LEU A 1 2 ? -2.574 8.838 1.502 1.00 95.97 2 A 1 ATOM 13 C CD1 . LEU A 1 2 ? -2.406 10.265 1.000 1.00 94.53 2 A 1 ATOM 14 C CD2 . LEU A 1 2 ? -1.470 7.959 0.949 1.00 94.00 2 A 1 ATOM 15 N N . ILE A 1 3 ? -1.244 6.757 5.029 1.00 98.50 3 A 1 ATOM 16 C CA . ILE A 1 3 ? -0.085 5.944 5.402 1.00 98.56 3 A 1 ATOM 17 C C . ILE A 1 3 ? -0.472 4.475 5.526 1.00 98.62 3 A 1 ATOM 18 O O . ILE A 1 3 ? 0.269 3.584 5.122 1.00 98.44 3 A 1 ATOM 19 C CB . ILE A 1 3 ? 0.529 6.438 6.726 1.00 98.48 3 A 1 ATOM 20 C CG1 . ILE A 1 3 ? 0.860 7.930 6.635 1.00 97.69 3 A 1 ATOM 21 C CG2 . ILE A 1 3 ? 1.777 5.630 7.069 1.00 97.51 3 A 1 ATOM 22 C CD1 . ILE A 1 3 ? 1.864 8.261 5.556 1.00 95.77 3 A 1 ATOM 23 N N . LEU A 1 4 ? -1.629 4.233 6.089 1.00 98.50 4 A 1 ATOM 24 C CA . LEU A 1 4 ? -2.123 2.873 6.276 1.00 98.45 4 A 1 ATOM 25 C C . LEU A 1 4 ? -2.386 2.206 4.932 1.00 98.50 4 A 1 ATOM 26 O O . LEU A 1 4 ? -2.119 1.020 4.749 1.00 98.41 4 A 1 ATOM 27 C CB . LEU A 1 4 ? -3.399 2.896 7.119 1.00 98.25 4 A 1 ATOM 28 C CG . LEU A 1 4 ? -3.622 1.687 8.027 1.00 96.44 4 A 1 ATOM 29 C CD1 . LEU A 1 4 ? -3.775 0.404 7.237 1.00 94.99 4 A 1 ATOM 30 C CD2 . LEU A 1 4 ? -2.469 1.572 9.020 1.00 95.24 4 A 1 ATOM 31 N N . SER A 1 5 ? -2.892 2.968 3.991 1.00 98.03 5 A 1 ATOM 32 C CA . SER A 1 5 ? -3.208 2.458 2.662 1.00 98.08 5 A 1 ATOM 33 C C . SER A 1 5 ? -1.957 2.051 1.896 1.00 98.23 5 A 1 ATOM 34 O O . SER A 1 5 ? -1.896 0.965 1.327 1.00 97.80 5 A 1 ATOM 35 C CB . SER A 1 5 ? -3.974 3.510 1.881 1.00 97.61 5 A 1 ATOM 36 O OG . SER A 1 5 ? -5.192 3.814 2.533 1.00 93.59 5 A 1 ATOM 37 N N . ILE A 1 6 ? -0.964 2.921 1.890 1.00 98.05 6 A 1 ATOM 38 C CA . ILE A 1 6 ? 0.276 2.651 1.169 1.00 98.00 6 A 1 ATOM 39 C C . ILE A 1 6 ? 1.054 1.508 1.811 1.00 98.20 6 A 1 ATOM 40 O O . ILE A 1 6 ? 1.704 0.721 1.121 1.00 98.08 6 A 1 ATOM 41 C CB . ILE A 1 6 ? 1.154 3.917 1.081 1.00 97.91 6 A 1 ATOM 42 C CG1 . ILE A 1 6 ? 2.322 3.672 0.122 1.00 97.26 6 A 1 ATOM 43 C CG2 . ILE A 1 6 ? 1.659 4.323 2.457 1.00 96.98 6 A 1 ATOM 44 C CD1 . ILE A 1 6 ? 3.076 4.921 -0.230 1.00 95.86 6 A 1 ATOM 45 N N . LEU A 1 7 ? 0.986 1.418 3.124 1.00 98.06 7 A 1 ATOM 46 C CA . LEU A 1 7 ? 1.681 0.362 3.856 1.00 98.15 7 A 1 ATOM 47 C C . LEU A 1 7 ? 1.083 -1.001 3.534 1.00 98.24 7 A 1 ATOM 48 O O . LEU A 1 7 ? 1.808 -1.966 3.297 1.00 98.10 7 A 1 ATOM 49 C CB . LEU A 1 7 ? 1.606 0.626 5.362 1.00 97.95 7 A 1 ATOM 50 C CG . LEU A 1 7 ? 2.471 -0.296 6.221 1.00 95.89 7 A 1 ATOM 51 C CD1 . LEU A 1 7 ? 3.941 0.034 6.041 1.00 94.89 7 A 1 ATOM 52 C CD2 . LEU A 1 7 ? 2.080 -0.181 7.686 1.00 95.22 7 A 1 ATOM 53 N N . LEU A 1 8 ? -0.231 -1.068 3.514 1.00 98.27 8 A 1 ATOM 54 C CA . LEU A 1 8 ? -0.932 -2.313 3.222 1.00 98.05 8 A 1 ATOM 55 C C . LEU A 1 8 ? -0.780 -2.690 1.753 1.00 97.97 8 A 1 ATOM 56 O O . LEU A 1 8 ? -0.683 -3.867 1.405 1.00 97.58 8 A 1 ATOM 57 C CB . LEU A 1 8 ? -2.414 -2.173 3.588 1.00 97.77 8 A 1 ATOM 58 C CG . LEU A 1 8 ? -2.975 -3.313 4.434 1.00 95.28 8 A 1 ATOM 59 C CD1 . LEU A 1 8 ? -4.402 -3.014 4.857 1.00 93.90 8 A 1 ATOM 60 C CD2 . LEU A 1 8 ? -2.925 -4.635 3.674 1.00 94.13 8 A 1 ATOM 61 N N . TYR A 1 9 ? -0.746 -1.680 0.889 1.00 98.19 9 A 1 ATOM 62 C CA . TYR A 1 9 ? -0.592 -1.896 -0.548 1.00 98.20 9 A 1 ATOM 63 C C . TYR A 1 9 ? 0.763 -2.514 -0.871 1.00 98.26 9 A 1 ATOM 64 O O . TYR A 1 9 ? 0.872 -3.402 -1.720 1.00 97.83 9 A 1 ATOM 65 C CB . TYR A 1 9 ? -0.749 -0.568 -1.280 1.00 97.89 9 A 1 ATOM 66 C CG . TYR A 1 9 ? -0.935 -0.736 -2.769 1.00 96.86 9 A 1 ATOM 67 C CD1 . TYR A 1 9 ? 0.158 -0.807 -3.621 1.00 94.81 9 A 1 ATOM 68 C CD2 . TYR A 1 9 ? -2.209 -0.819 -3.313 1.00 94.95 9 A 1 ATOM 69 C CE1 . TYR A 1 9 ? -0.015 -0.972 -4.983 1.00 94.07 9 A 1 ATOM 70 C CE2 . TYR A 1 9 ? -2.384 -0.985 -4.679 1.00 94.34 9 A 1 ATOM 71 C CZ . TYR A 1 9 ? -1.284 -1.059 -5.504 1.00 94.62 9 A 1 ATOM 72 O OH . TYR A 1 9 ? -1.456 -1.221 -6.853 1.00 93.07 9 A 1 ATOM 73 N N . MET A 1 10 ? 1.798 -2.034 -0.197 1.00 97.95 10 A 1 ATOM 74 C CA . MET A 1 10 ? 3.153 -2.535 -0.416 1.00 97.96 10 A 1 ATOM 75 C C . MET A 1 10 ? 3.336 -3.929 0.183 1.00 97.85 10 A 1 ATOM 76 O O . MET A 1 10 ? 4.082 -4.747 -0.350 1.00 96.96 10 A 1 ATOM 77 C CB . MET A 1 10 ? 4.167 -1.567 0.188 1.00 97.46 10 A 1 ATOM 78 C CG . MET A 1 10 ? 5.588 -1.874 -0.212 1.00 93.83 10 A 1 ATOM 79 S SD . MET A 1 10 ? 6.710 -0.502 0.092 1.00 88.54 10 A 1 ATOM 80 C CE . MET A 1 10 ? 6.593 -0.378 1.871 1.00 80.21 10 A 1 ATOM 81 N N . ALA A 1 11 ? 2.661 -4.189 1.286 1.00 97.84 11 A 1 ATOM 82 C CA . ALA A 1 11 ? 2.741 -5.485 1.952 1.00 97.84 11 A 1 ATOM 83 C C . ALA A 1 11 ? 1.964 -6.551 1.193 1.00 97.81 11 A 1 ATOM 84 O O . ALA A 1 11 ? 2.365 -7.713 1.153 1.00 97.04 11 A 1 ATOM 85 C CB . ALA A 1 11 ? 2.224 -5.377 3.380 1.00 97.36 11 A 1 ATOM 86 N N . ASP A 1 12 ? 0.862 -6.148 0.586 1.00 96.05 12 A 1 ATOM 87 C CA . ASP A 1 12 ? 0.011 -7.071 -0.157 1.00 95.86 12 A 1 ATOM 88 C C . ASP A 1 12 ? 0.244 -6.931 -1.658 1.00 94.99 12 A 1 ATOM 89 O O . ASP A 1 12 ? -0.259 -5.998 -2.287 1.00 93.17 12 A 1 ATOM 90 C CB . ASP A 1 12 ? -1.457 -6.820 0.177 1.00 94.39 12 A 1 ATOM 91 C CG . ASP A 1 12 ? -2.329 -7.997 -0.208 1.00 89.42 12 A 1 ATOM 92 O OD1 . ASP A 1 12 ? -2.332 -8.998 0.529 1.00 86.93 12 A 1 ATOM 93 O OD2 . ASP A 1 12 ? -3.015 -7.906 -1.236 1.00 86.43 12 A 1 ATOM 94 N N . SER A 1 13 ? 1.008 -7.864 -2.220 1.00 93.68 13 A 1 ATOM 95 C CA . SER A 1 13 ? 1.327 -7.839 -3.645 1.00 93.99 13 A 1 ATOM 96 C C . SER A 1 13 ? 0.271 -8.584 -4.456 1.00 90.34 13 A 1 ATOM 97 O O . SER A 1 13 ? -0.501 -7.930 -5.184 1.00 87.79 13 A 1 ATOM 98 C CB . SER A 1 13 ? 2.710 -8.452 -3.881 1.00 91.21 13 A 1 ATOM 99 O OG . SER A 1 13 ? 3.708 -7.759 -3.168 1.00 85.43 13 A 1 ATOM 100 O OXT . SER A 1 13 ? 0.224 -9.811 -4.396 1.00 84.75 13 A 1 #