# 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_spkb43685 # _entry.id spkb43685 # 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 LEU 5 1 n VAL 6 1 n LEU 7 1 n ILE 8 1 n THR 9 1 n LEU 10 1 n ILE 11 1 n ILE 12 1 n ALA 13 1 n ALA 14 1 n LEU 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 @ 2025-07-09 15:18:04)" _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 96.58 _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 89.92 1 1 A LYS 2 2 94.29 1 2 A LEU 3 2 97.43 1 3 A LEU 4 2 97.12 1 4 A LEU 5 2 96.74 1 5 A VAL 6 2 98.63 1 6 A LEU 7 2 97.67 1 7 A ILE 8 2 97.77 1 8 A THR 9 2 97.77 1 9 A LEU 10 2 97.72 1 10 A ILE 11 2 97.60 1 11 A ILE 12 2 97.86 1 12 A ALA 13 2 98.75 1 13 A ALA 14 2 98.68 1 14 A LEU 15 2 96.27 1 15 A ALA 16 2 92.36 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 LEU . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n THR . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n ILE . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n LEU . 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 ? -2.653 2.787 11.904 1.00 95.17 1 A 1 ATOM 2 C CA . MET A 1 1 ? -2.717 4.009 11.076 1.00 95.66 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.298 3.704 9.695 1.00 96.37 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.832 2.803 9.009 1.00 94.75 1 A 1 ATOM 5 C CB . MET A 1 1 ? -1.317 4.592 10.899 1.00 92.85 1 A 1 ATOM 6 C CG . MET A 1 1 ? -0.784 5.195 12.193 1.00 87.97 1 A 1 ATOM 7 S SD . MET A 1 1 ? 0.775 6.046 11.943 1.00 83.40 1 A 1 ATOM 8 C CE . MET A 1 1 ? 1.014 6.736 13.573 1.00 73.16 1 A 1 ATOM 9 N N . LYS A 1 2 ? -4.317 4.447 9.297 1.00 98.04 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -4.953 4.263 7.992 1.00 98.29 2 A 1 ATOM 11 C C . LYS A 1 2 ? -3.988 4.613 6.860 1.00 98.56 2 A 1 ATOM 12 O O . LYS A 1 2 ? -4.074 4.056 5.767 1.00 98.30 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -6.193 5.151 7.897 1.00 97.75 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -7.476 4.425 8.275 1.00 94.87 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -7.516 4.091 9.759 1.00 92.31 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -8.868 3.526 10.157 1.00 87.80 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -8.835 3.016 11.541 1.00 82.67 2 A 1 ATOM 18 N N . LEU A 1 3 ? -3.086 5.538 7.116 1.00 98.60 3 A 1 ATOM 19 C CA . LEU A 1 3 ? -2.113 5.978 6.113 1.00 98.68 3 A 1 ATOM 20 C C . LEU A 1 3 ? -1.296 4.796 5.592 1.00 98.79 3 A 1 ATOM 21 O O . LEU A 1 3 ? -1.133 4.613 4.386 1.00 98.64 3 A 1 ATOM 22 C CB . LEU A 1 3 ? -1.185 7.032 6.734 1.00 98.54 3 A 1 ATOM 23 C CG . LEU A 1 3 ? -0.914 8.228 5.826 1.00 96.91 3 A 1 ATOM 24 C CD1 . LEU A 1 3 ? -0.338 7.762 4.497 1.00 94.80 3 A 1 ATOM 25 C CD2 . LEU A 1 3 ? -2.192 9.016 5.596 1.00 94.48 3 A 1 ATOM 26 N N . LEU A 1 4 ? -0.779 3.989 6.509 1.00 98.72 4 A 1 ATOM 27 C CA . LEU A 1 4 ? 0.034 2.828 6.140 1.00 98.77 4 A 1 ATOM 28 C C . LEU A 1 4 ? -0.800 1.797 5.386 1.00 98.83 4 A 1 ATOM 29 O O . LEU A 1 4 ? -0.336 1.207 4.409 1.00 98.75 4 A 1 ATOM 30 C CB . LEU A 1 4 ? 0.620 2.196 7.407 1.00 98.68 4 A 1 ATOM 31 C CG . LEU A 1 4 ? 1.494 3.147 8.215 1.00 95.33 4 A 1 ATOM 32 C CD1 . LEU A 1 4 ? 1.883 2.499 9.537 1.00 93.78 4 A 1 ATOM 33 C CD2 . LEU A 1 4 ? 2.744 3.513 7.426 1.00 94.07 4 A 1 ATOM 34 N N . LEU A 1 5 ? -2.017 1.578 5.830 1.00 98.78 5 A 1 ATOM 35 C CA . LEU A 1 5 ? -2.912 0.610 5.201 1.00 98.77 5 A 1 ATOM 36 C C . LEU A 1 5 ? -3.200 0.994 3.753 1.00 98.81 5 A 1 ATOM 37 O O . LEU A 1 5 ? -3.172 0.152 2.858 1.00 98.75 5 A 1 ATOM 38 C CB . LEU A 1 5 ? -4.222 0.546 5.991 1.00 98.60 5 A 1 ATOM 39 C CG . LEU A 1 5 ? -4.725 -0.879 6.161 1.00 93.08 5 A 1 ATOM 40 C CD1 . LEU A 1 5 ? -3.896 -1.596 7.219 1.00 93.11 5 A 1 ATOM 41 C CD2 . LEU A 1 5 ? -6.193 -0.878 6.557 1.00 94.00 5 A 1 ATOM 42 N N . VAL A 1 6 ? -3.481 2.251 3.528 1.00 98.86 6 A 1 ATOM 43 C CA . VAL A 1 6 ? -3.779 2.748 2.182 1.00 98.85 6 A 1 ATOM 44 C C . VAL A 1 6 ? -2.571 2.584 1.266 1.00 98.88 6 A 1 ATOM 45 O O . VAL A 1 6 ? -2.706 2.196 0.104 1.00 98.82 6 A 1 ATOM 46 C CB . VAL A 1 6 ? -4.185 4.231 2.240 1.00 98.76 6 A 1 ATOM 47 C CG1 . VAL A 1 6 ? -4.371 4.797 0.839 1.00 98.22 6 A 1 ATOM 48 C CG2 . VAL A 1 6 ? -5.470 4.389 3.038 1.00 98.03 6 A 1 ATOM 49 N N . LEU A 1 7 ? -1.405 2.871 1.791 1.00 98.77 7 A 1 ATOM 50 C CA . LEU A 1 7 ? -0.174 2.770 1.005 1.00 98.77 7 A 1 ATOM 51 C C . LEU A 1 7 ? 0.060 1.333 0.547 1.00 98.83 7 A 1 ATOM 52 O O . LEU A 1 7 ? 0.340 1.084 -0.625 1.00 98.81 7 A 1 ATOM 53 C CB . LEU A 1 7 ? 1.008 3.249 1.848 1.00 98.68 7 A 1 ATOM 54 C CG . LEU A 1 7 ? 2.305 3.363 1.052 1.00 96.50 7 A 1 ATOM 55 C CD1 . LEU A 1 7 ? 2.203 4.505 0.047 1.00 95.19 7 A 1 ATOM 56 C CD2 . LEU A 1 7 ? 3.479 3.605 1.990 1.00 95.81 7 A 1 ATOM 57 N N . ILE A 1 8 ? -0.055 0.392 1.463 1.00 98.69 8 A 1 ATOM 58 C CA . ILE A 1 8 ? 0.154 -1.022 1.152 1.00 98.64 8 A 1 ATOM 59 C C . ILE A 1 8 ? -0.899 -1.513 0.163 1.00 98.69 8 A 1 ATOM 60 O O . ILE A 1 8 ? -0.591 -2.251 -0.774 1.00 98.68 8 A 1 ATOM 61 C CB . ILE A 1 8 ? 0.097 -1.861 2.439 1.00 98.56 8 A 1 ATOM 62 C CG1 . ILE A 1 8 ? 1.244 -1.461 3.370 1.00 97.58 8 A 1 ATOM 63 C CG2 . ILE A 1 8 ? 0.198 -3.349 2.097 1.00 97.08 8 A 1 ATOM 64 C CD1 . ILE A 1 8 ? 1.063 -1.995 4.778 1.00 94.25 8 A 1 ATOM 65 N N . THR A 1 9 ? -2.130 -1.111 0.371 1.00 98.71 9 A 1 ATOM 66 C CA . THR A 1 9 ? -3.227 -1.520 -0.507 1.00 98.68 9 A 1 ATOM 67 C C . THR A 1 9 ? -2.977 -1.043 -1.937 1.00 98.75 9 A 1 ATOM 68 O O . THR A 1 9 ? -3.236 -1.765 -2.901 1.00 98.63 9 A 1 ATOM 69 C CB . THR A 1 9 ? -4.549 -0.935 -0.003 1.00 98.46 9 A 1 ATOM 70 O OG1 . THR A 1 9 ? -4.768 -1.333 1.342 1.00 96.20 9 A 1 ATOM 71 C CG2 . THR A 1 9 ? -5.711 -1.431 -0.862 1.00 94.98 9 A 1 ATOM 72 N N . LEU A 1 10 ? -2.484 0.160 -2.071 1.00 98.85 10 A 1 ATOM 73 C CA . LEU A 1 10 ? -2.205 0.731 -3.389 1.00 98.81 10 A 1 ATOM 74 C C . LEU A 1 10 ? -1.143 -0.083 -4.120 1.00 98.83 10 A 1 ATOM 75 O O . LEU A 1 10 ? -1.266 -0.355 -5.314 1.00 98.71 10 A 1 ATOM 76 C CB . LEU A 1 10 ? -1.732 2.175 -3.229 1.00 98.68 10 A 1 ATOM 77 C CG . LEU A 1 10 ? -1.621 2.920 -4.558 1.00 96.83 10 A 1 ATOM 78 C CD1 . LEU A 1 10 ? -3.009 3.160 -5.139 1.00 95.25 10 A 1 ATOM 79 C CD2 . LEU A 1 10 ? -0.905 4.246 -4.357 1.00 95.83 10 A 1 ATOM 80 N N . ILE A 1 11 ? -0.111 -0.485 -3.405 1.00 98.65 11 A 1 ATOM 81 C CA . ILE A 1 11 ? 0.977 -1.269 -3.990 1.00 98.60 11 A 1 ATOM 82 C C . ILE A 1 11 ? 0.457 -2.619 -4.481 1.00 98.65 11 A 1 ATOM 83 O O . ILE A 1 11 ? 0.794 -3.064 -5.579 1.00 98.52 11 A 1 ATOM 84 C CB . ILE A 1 11 ? 2.097 -1.481 -2.962 1.00 98.50 11 A 1 ATOM 85 C CG1 . ILE A 1 11 ? 2.715 -0.134 -2.574 1.00 97.41 11 A 1 ATOM 86 C CG2 . ILE A 1 11 ? 3.175 -2.401 -3.543 1.00 97.01 11 A 1 ATOM 87 C CD1 . ILE A 1 11 ? 3.585 -0.233 -1.335 1.00 93.45 11 A 1 ATOM 88 N N . ILE A 1 12 ? -0.353 -3.266 -3.670 1.00 98.77 12 A 1 ATOM 89 C CA . ILE A 1 12 ? -0.914 -4.569 -4.027 1.00 98.71 12 A 1 ATOM 90 C C . ILE A 1 12 ? -1.820 -4.445 -5.249 1.00 98.75 12 A 1 ATOM 91 O O . ILE A 1 12 ? -1.813 -5.306 -6.131 1.00 98.68 12 A 1 ATOM 92 C CB . ILE A 1 12 ? -1.709 -5.151 -2.851 1.00 98.56 12 A 1 ATOM 93 C CG1 . ILE A 1 12 ? -0.785 -5.390 -1.657 1.00 97.60 12 A 1 ATOM 94 C CG2 . ILE A 1 12 ? -2.373 -6.467 -3.266 1.00 97.34 12 A 1 ATOM 95 C CD1 . ILE A 1 12 ? -1.545 -5.664 -0.371 1.00 94.45 12 A 1 ATOM 96 N N . ALA A 1 13 ? -2.596 -3.386 -5.302 1.00 98.85 13 A 1 ATOM 97 C CA . ALA A 1 13 ? -3.509 -3.152 -6.424 1.00 98.81 13 A 1 ATOM 98 C C . ALA A 1 13 ? -2.738 -3.028 -7.733 1.00 98.84 13 A 1 ATOM 99 O O . ALA A 1 13 ? -3.169 -3.527 -8.772 1.00 98.61 13 A 1 ATOM 100 C CB . ALA A 1 13 ? -4.314 -1.881 -6.179 1.00 98.62 13 A 1 ATOM 101 N N . ALA A 1 14 ? -1.607 -2.356 -7.685 1.00 98.80 14 A 1 ATOM 102 C CA . ALA A 1 14 ? -0.778 -2.174 -8.876 1.00 98.77 14 A 1 ATOM 103 C C . ALA A 1 14 ? -0.074 -3.474 -9.253 1.00 98.78 14 A 1 ATOM 104 O O . ALA A 1 14 ? 0.176 -3.732 -10.431 1.00 98.44 14 A 1 ATOM 105 C CB . ALA A 1 14 ? 0.246 -1.074 -8.624 1.00 98.60 14 A 1 ATOM 106 N N . LEU A 1 15 ? 0.252 -4.285 -8.258 1.00 98.50 15 A 1 ATOM 107 C CA . LEU A 1 15 ? 0.926 -5.564 -8.476 1.00 98.33 15 A 1 ATOM 108 C C . LEU A 1 15 ? -0.008 -6.580 -9.119 1.00 98.31 15 A 1 ATOM 109 O O . LEU A 1 15 ? 0.405 -7.372 -9.971 1.00 97.43 15 A 1 ATOM 110 C CB . LEU A 1 15 ? 1.443 -6.093 -7.133 1.00 97.87 15 A 1 ATOM 111 C CG . LEU A 1 15 ? 2.637 -7.033 -7.240 1.00 95.23 15 A 1 ATOM 112 C CD1 . LEU A 1 15 ? 2.260 -8.316 -7.954 1.00 92.44 15 A 1 ATOM 113 C CD2 . LEU A 1 15 ? 3.771 -6.330 -7.964 1.00 92.04 15 A 1 ATOM 114 N N . ALA A 1 16 ? -1.268 -6.571 -8.720 1.00 97.14 16 A 1 ATOM 115 C CA . ALA A 1 16 ? -2.262 -7.517 -9.227 1.00 95.79 16 A 1 ATOM 116 C C . ALA A 1 16 ? -2.469 -7.345 -10.732 1.00 94.27 16 A 1 ATOM 117 O O . ALA A 1 16 ? -3.143 -6.383 -11.132 1.00 89.97 16 A 1 ATOM 118 C CB . ALA A 1 16 ? -3.573 -7.335 -8.489 1.00 93.12 16 A 1 ATOM 119 O OXT . ALA A 1 16 ? -1.979 -8.183 -11.504 1.00 83.85 16 A 1 #