# 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_spkb37959 # _entry.id spkb37959 # 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" "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 LYS 2 1 n LEU 3 1 n LEU 4 1 n ILE 5 1 n ALA 6 1 n LEU 7 1 n LEU 8 1 n ALA 9 1 n LEU 10 1 n VAL 11 1 n THR 12 1 n ALA 13 1 n ALA 14 1 n ILE 15 1 n ALA 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 @ 2025-07-03 14:20:43)" _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 96.79 _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 91.39 1 1 A LYS 2 2 95.78 1 2 A LEU 3 2 97.56 1 3 A LEU 4 2 97.47 1 4 A ILE 5 2 97.93 1 5 A ALA 6 2 98.76 1 6 A LEU 7 2 97.40 1 7 A LEU 8 2 96.84 1 8 A ALA 9 2 98.60 1 9 A LEU 10 2 97.34 1 10 A VAL 11 2 98.27 1 11 A THR 12 2 97.13 1 12 A ALA 13 2 98.65 1 13 A ALA 14 2 98.46 1 14 A ILE 15 2 96.08 1 15 A ALA 16 2 93.18 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 LYS . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n ALA . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 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 THR . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n ILE . 15 A 15 A 16 1 n ALA . 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 ? -4.484 9.606 3.804 1.00 95.25 1 A 1 ATOM 2 C CA . MET A 1 1 ? -5.169 8.343 4.127 1.00 95.90 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.161 7.205 4.261 1.00 96.57 1 A 1 ATOM 4 O O . MET A 1 1 ? -3.275 7.061 3.431 1.00 95.25 1 A 1 ATOM 5 C CB . MET A 1 1 ? -6.168 7.983 3.029 1.00 93.18 1 A 1 ATOM 6 C CG . MET A 1 1 ? -7.299 8.989 2.932 1.00 90.02 1 A 1 ATOM 7 S SD . MET A 1 1 ? -8.473 8.562 1.635 1.00 87.14 1 A 1 ATOM 8 C CE . MET A 1 1 ? -9.645 9.891 1.838 1.00 77.81 1 A 1 ATOM 9 N N . LYS A 1 2 ? -4.309 6.409 5.313 1.00 98.01 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -3.411 5.281 5.551 1.00 98.38 2 A 1 ATOM 11 C C . LYS A 1 2 ? -3.947 4.006 4.918 1.00 98.57 2 A 1 ATOM 12 O O . LYS A 1 2 ? -3.179 3.130 4.530 1.00 98.40 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -3.237 5.071 7.053 1.00 98.09 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -2.522 6.225 7.740 1.00 96.48 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -1.061 6.289 7.331 1.00 94.51 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -0.316 7.362 8.106 1.00 91.73 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? 1.122 7.403 7.716 1.00 87.82 2 A 1 ATOM 18 N N . LEU A 1 3 ? -5.268 3.897 4.811 1.00 98.47 3 A 1 ATOM 19 C CA . LEU A 1 3 ? -5.906 2.709 4.248 1.00 98.60 3 A 1 ATOM 20 C C . LEU A 1 3 ? -5.456 2.467 2.811 1.00 98.72 3 A 1 ATOM 21 O O . LEU A 1 3 ? -5.036 1.365 2.457 1.00 98.55 3 A 1 ATOM 22 C CB . LEU A 1 3 ? -7.428 2.861 4.299 1.00 98.52 3 A 1 ATOM 23 C CG . LEU A 1 3 ? -7.999 2.927 5.715 1.00 97.28 3 A 1 ATOM 24 C CD1 . LEU A 1 3 ? -9.490 3.218 5.656 1.00 95.32 3 A 1 ATOM 25 C CD2 . LEU A 1 3 ? -7.744 1.631 6.462 1.00 95.06 3 A 1 ATOM 26 N N . LEU A 1 4 ? -5.533 3.491 1.976 1.00 98.56 4 A 1 ATOM 27 C CA . LEU A 1 4 ? -5.139 3.374 0.575 1.00 98.65 4 A 1 ATOM 28 C C . LEU A 1 4 ? -3.653 3.068 0.447 1.00 98.72 4 A 1 ATOM 29 O O . LEU A 1 4 ? -3.251 2.212 -0.346 1.00 98.62 4 A 1 ATOM 30 C CB . LEU A 1 4 ? -5.466 4.673 -0.163 1.00 98.56 4 A 1 ATOM 31 C CG . LEU A 1 4 ? -6.957 4.989 -0.219 1.00 97.18 4 A 1 ATOM 32 C CD1 . LEU A 1 4 ? -7.177 6.351 -0.856 1.00 94.96 4 A 1 ATOM 33 C CD2 . LEU A 1 4 ? -7.706 3.915 -0.996 1.00 94.55 4 A 1 ATOM 34 N N . ILE A 1 5 ? -2.847 3.768 1.213 1.00 98.73 5 A 1 ATOM 35 C CA . ILE A 1 5 ? -1.403 3.578 1.180 1.00 98.64 5 A 1 ATOM 36 C C . ILE A 1 5 ? -1.032 2.185 1.663 1.00 98.67 5 A 1 ATOM 37 O O . ILE A 1 5 ? -0.149 1.534 1.107 1.00 98.59 5 A 1 ATOM 38 C CB . ILE A 1 5 ? -0.697 4.633 2.042 1.00 98.48 5 A 1 ATOM 39 C CG1 . ILE A 1 5 ? -1.071 6.046 1.569 1.00 97.68 5 A 1 ATOM 40 C CG2 . ILE A 1 5 ? 0.817 4.438 1.958 1.00 97.24 5 A 1 ATOM 41 C CD1 . ILE A 1 5 ? -0.727 6.290 0.105 1.00 95.40 5 A 1 ATOM 42 N N . ALA A 1 6 ? -1.699 1.735 2.707 1.00 98.79 6 A 1 ATOM 43 C CA . ALA A 1 6 ? -1.415 0.421 3.274 1.00 98.79 6 A 1 ATOM 44 C C . ALA A 1 6 ? -1.698 -0.687 2.262 1.00 98.82 6 A 1 ATOM 45 O O . ALA A 1 6 ? -0.897 -1.606 2.088 1.00 98.71 6 A 1 ATOM 46 C CB . ALA A 1 6 ? -2.252 0.207 4.528 1.00 98.69 6 A 1 ATOM 47 N N . LEU A 1 7 ? -2.835 -0.588 1.589 1.00 98.69 7 A 1 ATOM 48 C CA . LEU A 1 7 ? -3.222 -1.592 0.603 1.00 98.68 7 A 1 ATOM 49 C C . LEU A 1 7 ? -2.258 -1.591 -0.573 1.00 98.76 7 A 1 ATOM 50 O O . LEU A 1 7 ? -1.834 -2.649 -1.044 1.00 98.71 7 A 1 ATOM 51 C CB . LEU A 1 7 ? -4.643 -1.318 0.111 1.00 98.59 7 A 1 ATOM 52 C CG . LEU A 1 7 ? -5.711 -1.503 1.185 1.00 95.91 7 A 1 ATOM 53 C CD1 . LEU A 1 7 ? -7.064 -1.045 0.658 1.00 94.70 7 A 1 ATOM 54 C CD2 . LEU A 1 7 ? -5.782 -2.958 1.628 1.00 95.19 7 A 1 ATOM 55 N N . LEU A 1 8 ? -1.914 -0.414 -1.044 1.00 98.67 8 A 1 ATOM 56 C CA . LEU A 1 8 ? -0.993 -0.280 -2.167 1.00 98.60 8 A 1 ATOM 57 C C . LEU A 1 8 ? 0.378 -0.827 -1.806 1.00 98.73 8 A 1 ATOM 58 O O . LEU A 1 8 ? 1.022 -1.499 -2.613 1.00 98.69 8 A 1 ATOM 59 C CB . LEU A 1 8 ? -0.871 1.186 -2.568 1.00 98.37 8 A 1 ATOM 60 C CG . LEU A 1 8 ? 0.026 1.405 -3.782 1.00 94.21 8 A 1 ATOM 61 C CD1 . LEU A 1 8 ? -0.560 0.735 -5.009 1.00 93.33 8 A 1 ATOM 62 C CD2 . LEU A 1 8 ? 0.225 2.893 -4.036 1.00 94.11 8 A 1 ATOM 63 N N . ALA A 1 9 ? 0.822 -0.531 -0.600 1.00 98.63 9 A 1 ATOM 64 C CA . ALA A 1 9 ? 2.123 -0.991 -0.134 1.00 98.62 9 A 1 ATOM 65 C C . ALA A 1 9 ? 2.174 -2.512 -0.078 1.00 98.74 9 A 1 ATOM 66 O O . ALA A 1 9 ? 3.190 -3.121 -0.411 1.00 98.59 9 A 1 ATOM 67 C CB . ALA A 1 9 ? 2.414 -0.412 1.245 1.00 98.41 9 A 1 ATOM 68 N N . LEU A 1 10 ? 1.074 -3.115 0.338 1.00 98.81 10 A 1 ATOM 69 C CA . LEU A 1 10 ? 0.998 -4.568 0.441 1.00 98.77 10 A 1 ATOM 70 C C . LEU A 1 10 ? 1.168 -5.214 -0.926 1.00 98.83 10 A 1 ATOM 71 O O . LEU A 1 10 ? 1.927 -6.172 -1.084 1.00 98.65 10 A 1 ATOM 72 C CB . LEU A 1 10 ? -0.345 -4.984 1.035 1.00 98.58 10 A 1 ATOM 73 C CG . LEU A 1 10 ? -0.485 -6.493 1.225 1.00 95.77 10 A 1 ATOM 74 C CD1 . LEU A 1 10 ? 0.530 -6.997 2.240 1.00 94.43 10 A 1 ATOM 75 C CD2 . LEU A 1 10 ? -1.897 -6.839 1.679 1.00 94.84 10 A 1 ATOM 76 N N . VAL A 1 11 ? 0.461 -4.690 -1.914 1.00 98.75 11 A 1 ATOM 77 C CA . VAL A 1 11 ? 0.538 -5.218 -3.273 1.00 98.74 11 A 1 ATOM 78 C C . VAL A 1 11 ? 1.926 -5.002 -3.848 1.00 98.81 11 A 1 ATOM 79 O O . VAL A 1 11 ? 2.485 -5.887 -4.503 1.00 98.65 11 A 1 ATOM 80 C CB . VAL A 1 11 ? -0.503 -4.553 -4.177 1.00 98.51 11 A 1 ATOM 81 C CG1 . VAL A 1 11 ? -0.375 -5.062 -5.603 1.00 97.11 11 A 1 ATOM 82 C CG2 . VAL A 1 11 ? -1.901 -4.822 -3.642 1.00 97.35 11 A 1 ATOM 83 N N . THR A 1 12 ? 2.474 -3.834 -3.607 1.00 98.67 12 A 1 ATOM 84 C CA . THR A 1 12 ? 3.805 -3.503 -4.108 1.00 98.60 12 A 1 ATOM 85 C C . THR A 1 12 ? 4.838 -4.476 -3.561 1.00 98.68 12 A 1 ATOM 86 O O . THR A 1 12 ? 5.737 -4.914 -4.278 1.00 98.42 12 A 1 ATOM 87 C CB . THR A 1 12 ? 4.199 -2.081 -3.706 1.00 98.19 12 A 1 ATOM 88 O OG1 . THR A 1 12 ? 3.242 -1.159 -4.212 1.00 94.04 12 A 1 ATOM 89 C CG2 . THR A 1 12 ? 5.569 -1.734 -4.271 1.00 93.33 12 A 1 ATOM 90 N N . ALA A 1 13 ? 4.719 -4.811 -2.293 1.00 98.78 13 A 1 ATOM 91 C CA . ALA A 1 13 ? 5.650 -5.737 -1.657 1.00 98.73 13 A 1 ATOM 92 C C . ALA A 1 13 ? 5.512 -7.134 -2.247 1.00 98.79 13 A 1 ATOM 93 O O . ALA A 1 13 ? 6.488 -7.877 -2.346 1.00 98.50 13 A 1 ATOM 94 C CB . ALA A 1 13 ? 5.403 -5.780 -0.156 1.00 98.44 13 A 1 ATOM 95 N N . ALA A 1 14 ? 4.301 -7.492 -2.634 1.00 98.62 14 A 1 ATOM 96 C CA . ALA A 1 14 ? 4.037 -8.812 -3.196 1.00 98.55 14 A 1 ATOM 97 C C . ALA A 1 14 ? 4.728 -8.993 -4.542 1.00 98.64 14 A 1 ATOM 98 O O . ALA A 1 14 ? 5.312 -10.043 -4.812 1.00 98.25 14 A 1 ATOM 99 C CB . ALA A 1 14 ? 2.539 -9.027 -3.345 1.00 98.23 14 A 1 ATOM 100 N N . ILE A 1 15 ? 4.654 -7.980 -5.388 1.00 98.29 15 A 1 ATOM 101 C CA . ILE A 1 15 ? 5.278 -8.046 -6.707 1.00 98.18 15 A 1 ATOM 102 C C . ILE A 1 15 ? 6.792 -8.038 -6.598 1.00 98.25 15 A 1 ATOM 103 O O . ILE A 1 15 ? 7.487 -8.633 -7.422 1.00 97.71 15 A 1 ATOM 104 C CB . ILE A 1 15 ? 4.838 -6.868 -7.584 1.00 97.54 15 A 1 ATOM 105 C CG1 . ILE A 1 15 ? 5.215 -5.542 -6.929 1.00 94.80 15 A 1 ATOM 106 C CG2 . ILE A 1 15 ? 3.335 -6.931 -7.821 1.00 93.74 15 A 1 ATOM 107 C CD1 . ILE A 1 15 ? 5.189 -4.373 -7.877 1.00 90.16 15 A 1 ATOM 108 N N . ALA A 1 16 ? 7.284 -7.341 -5.601 1.00 97.23 16 A 1 ATOM 109 C CA . ALA A 1 16 ? 8.715 -7.234 -5.392 1.00 95.92 16 A 1 ATOM 110 C C . ALA A 1 16 ? 9.264 -8.454 -4.651 1.00 94.80 16 A 1 ATOM 111 O O . ALA A 1 16 ? 8.538 -9.448 -4.474 1.00 91.18 16 A 1 ATOM 112 C CB . ALA A 1 16 ? 9.026 -5.953 -4.620 1.00 93.61 16 A 1 ATOM 113 O OXT . ALA A 1 16 ? 10.435 -8.427 -4.226 1.00 86.35 16 A 1 #