# 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_spkb36499 # _entry.id spkb36499 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[C@@H](C(=O)O)N ? "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 PHE 3 1 n ALA 4 1 n VAL 5 1 n VAL 6 1 n PHE 7 1 n ALA 8 1 n CYS 9 1 n MET 10 1 n VAL 11 1 n ALA 12 1 n ALA 13 1 n VAL 14 1 n ALA 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 @ 2025-07-05 04:56:53)" _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 94.35 _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 85.61 1 1 A LYS 2 2 90.73 1 2 A PHE 3 2 92.75 1 3 A ALA 4 2 97.32 1 4 A VAL 5 2 96.50 1 5 A VAL 6 2 96.82 1 6 A PHE 7 2 94.56 1 7 A ALA 8 2 97.46 1 8 A CYS 9 2 96.37 1 9 A MET 10 2 92.28 1 10 A VAL 11 2 96.65 1 11 A ALA 12 2 97.90 1 12 A ALA 13 2 97.76 1 13 A VAL 14 2 95.43 1 14 A ALA 15 2 96.78 1 15 A ALA 16 2 92.50 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 PHE . 3 A 3 A 4 1 n ALA . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n MET . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n ALA . 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 ? -4.693 2.653 13.654 1.00 90.76 1 A 1 ATOM 2 C CA . MET A 1 1 ? -4.218 3.211 12.371 1.00 91.39 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.055 2.112 11.331 1.00 93.17 1 A 1 ATOM 4 O O . MET A 1 1 ? -3.299 1.173 11.542 1.00 89.97 1 A 1 ATOM 5 C CB . MET A 1 1 ? -2.876 3.900 12.560 1.00 87.52 1 A 1 ATOM 6 C CG . MET A 1 1 ? -2.956 5.120 13.452 1.00 83.73 1 A 1 ATOM 7 S SD . MET A 1 1 ? -1.357 5.916 13.607 1.00 79.45 1 A 1 ATOM 8 C CE . MET A 1 1 ? -1.749 7.201 14.774 1.00 68.87 1 A 1 ATOM 9 N N . LYS A 1 2 ? -4.786 2.231 10.235 1.00 95.23 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -4.696 1.245 9.164 1.00 96.09 2 A 1 ATOM 11 C C . LYS A 1 2 ? -4.166 1.888 7.886 1.00 96.50 2 A 1 ATOM 12 O O . LYS A 1 2 ? -3.625 1.208 7.017 1.00 96.02 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -6.072 0.622 8.925 1.00 94.78 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -5.979 -0.697 8.190 1.00 90.63 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -7.205 -1.553 8.413 1.00 87.98 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -7.029 -2.904 7.745 1.00 82.17 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -8.009 -3.893 8.267 1.00 77.17 2 A 1 ATOM 18 N N . PHE A 1 3 ? -4.318 3.195 7.780 1.00 96.12 3 A 1 ATOM 19 C CA . PHE A 1 3 ? -3.838 3.930 6.616 1.00 96.12 3 A 1 ATOM 20 C C . PHE A 1 3 ? -2.320 3.873 6.514 1.00 96.83 3 A 1 ATOM 21 O O . PHE A 1 3 ? -1.758 3.914 5.418 1.00 96.00 3 A 1 ATOM 22 C CB . PHE A 1 3 ? -4.300 5.385 6.698 1.00 95.40 3 A 1 ATOM 23 C CG . PHE A 1 3 ? -5.609 5.612 5.984 1.00 93.37 3 A 1 ATOM 24 C CD1 . PHE A 1 3 ? -5.668 5.532 4.603 1.00 89.96 3 A 1 ATOM 25 C CD2 . PHE A 1 3 ? -6.759 5.901 6.692 1.00 89.82 3 A 1 ATOM 26 C CE1 . PHE A 1 3 ? -6.861 5.736 3.932 1.00 89.01 3 A 1 ATOM 27 C CE2 . PHE A 1 3 ? -7.961 6.107 6.029 1.00 89.24 3 A 1 ATOM 28 C CZ . PHE A 1 3 ? -8.013 6.025 4.646 1.00 88.41 3 A 1 ATOM 29 N N . ALA A 1 4 ? -1.666 3.788 7.656 1.00 97.18 4 A 1 ATOM 30 C CA . ALA A 1 4 ? -0.206 3.719 7.682 1.00 97.52 4 A 1 ATOM 31 C C . ALA A 1 4 ? 0.292 2.519 6.884 1.00 97.84 4 A 1 ATOM 32 O O . ALA A 1 4 ? 1.249 2.617 6.116 1.00 97.14 4 A 1 ATOM 33 C CB . ALA A 1 4 ? 0.284 3.632 9.120 1.00 96.93 4 A 1 ATOM 34 N N . VAL A 1 5 ? -0.377 1.383 7.065 1.00 97.31 5 A 1 ATOM 35 C CA . VAL A 1 5 ? -0.007 0.158 6.360 1.00 97.28 5 A 1 ATOM 36 C C . VAL A 1 5 ? -0.293 0.295 4.871 1.00 97.55 5 A 1 ATOM 37 O O . VAL A 1 5 ? 0.531 -0.076 4.028 1.00 97.12 5 A 1 ATOM 38 C CB . VAL A 1 5 ? -0.767 -1.053 6.922 1.00 96.83 5 A 1 ATOM 39 C CG1 . VAL A 1 5 ? -0.341 -2.329 6.211 1.00 94.88 5 A 1 ATOM 40 C CG2 . VAL A 1 5 ? -0.529 -1.178 8.418 1.00 94.55 5 A 1 ATOM 41 N N . VAL A 1 6 ? -1.466 0.818 4.554 1.00 97.42 6 A 1 ATOM 42 C CA . VAL A 1 6 ? -1.865 1.010 3.162 1.00 97.45 6 A 1 ATOM 43 C C . VAL A 1 6 ? -0.949 2.016 2.475 1.00 97.63 6 A 1 ATOM 44 O O . VAL A 1 6 ? -0.574 1.846 1.312 1.00 97.46 6 A 1 ATOM 45 C CB . VAL A 1 6 ? -3.320 1.494 3.073 1.00 97.17 6 A 1 ATOM 46 C CG1 . VAL A 1 6 ? -3.728 1.703 1.625 1.00 95.49 6 A 1 ATOM 47 C CG2 . VAL A 1 6 ? -4.245 0.491 3.746 1.00 95.13 6 A 1 ATOM 48 N N . PHE A 1 7 ? -0.604 3.058 3.206 1.00 96.79 7 A 1 ATOM 49 C CA . PHE A 1 7 ? 0.266 4.104 2.676 1.00 96.66 7 A 1 ATOM 50 C C . PHE A 1 7 ? 1.634 3.534 2.335 1.00 97.18 7 A 1 ATOM 51 O O . PHE A 1 7 ? 2.192 3.811 1.272 1.00 97.09 7 A 1 ATOM 52 C CB . PHE A 1 7 ? 0.408 5.228 3.698 1.00 96.38 7 A 1 ATOM 53 C CG . PHE A 1 7 ? 0.709 6.555 3.054 1.00 94.62 7 A 1 ATOM 54 C CD1 . PHE A 1 7 ? -0.285 7.258 2.397 1.00 92.38 7 A 1 ATOM 55 C CD2 . PHE A 1 7 ? 1.986 7.088 3.106 1.00 92.75 7 A 1 ATOM 56 C CE1 . PHE A 1 7 ? -0.011 8.475 1.794 1.00 92.19 7 A 1 ATOM 57 C CE2 . PHE A 1 7 ? 2.267 8.307 2.502 1.00 92.09 7 A 1 ATOM 58 C CZ . PHE A 1 7 ? 1.267 9.002 1.844 1.00 92.02 7 A 1 ATOM 59 N N . ALA A 1 8 ? 2.160 2.737 3.237 1.00 97.38 8 A 1 ATOM 60 C CA . ALA A 1 8 ? 3.470 2.124 3.025 1.00 97.46 8 A 1 ATOM 61 C C . ALA A 1 8 ? 3.432 1.163 1.841 1.00 97.87 8 A 1 ATOM 62 O O . ALA A 1 8 ? 4.360 1.123 1.030 1.00 97.48 8 A 1 ATOM 63 C CB . ALA A 1 8 ? 3.905 1.388 4.285 1.00 97.10 8 A 1 ATOM 64 N N . CYS A 1 9 ? 2.349 0.398 1.742 1.00 97.05 9 A 1 ATOM 65 C CA . CYS A 1 9 ? 2.190 -0.565 0.658 1.00 97.22 9 A 1 ATOM 66 C C . CYS A 1 9 ? 2.006 0.148 -0.678 1.00 97.59 9 A 1 ATOM 67 O O . CYS A 1 9 ? 2.503 -0.301 -1.710 1.00 96.64 9 A 1 ATOM 68 C CB . CYS A 1 9 ? 0.993 -1.474 0.940 1.00 96.61 9 A 1 ATOM 69 S SG . CYS A 1 9 ? 1.080 -3.027 0.022 1.00 93.10 9 A 1 ATOM 70 N N . MET A 1 10 ? 1.282 1.260 -0.646 1.00 95.99 10 A 1 ATOM 71 C CA . MET A 1 10 ? 1.040 2.042 -1.857 1.00 96.41 10 A 1 ATOM 72 C C . MET A 1 10 ? 2.348 2.588 -2.424 1.00 97.37 10 A 1 ATOM 73 O O . MET A 1 10 ? 2.602 2.497 -3.623 1.00 96.86 10 A 1 ATOM 74 C CB . MET A 1 10 ? 0.086 3.199 -1.556 1.00 95.60 10 A 1 ATOM 75 C CG . MET A 1 10 ? -1.373 2.823 -1.753 1.00 91.52 10 A 1 ATOM 76 S SD . MET A 1 10 ? -2.442 4.255 -1.803 1.00 86.82 10 A 1 ATOM 77 C CE . MET A 1 10 ? -4.016 3.468 -2.139 1.00 77.67 10 A 1 ATOM 78 N N . VAL A 1 11 ? 3.149 3.146 -1.558 1.00 97.46 11 A 1 ATOM 79 C CA . VAL A 1 11 ? 4.432 3.702 -1.978 1.00 97.55 11 A 1 ATOM 80 C C . VAL A 1 11 ? 5.310 2.611 -2.572 1.00 97.99 11 A 1 ATOM 81 O O . VAL A 1 11 ? 5.985 2.812 -3.587 1.00 97.76 11 A 1 ATOM 82 C CB . VAL A 1 11 ? 5.157 4.366 -0.799 1.00 96.85 11 A 1 ATOM 83 C CG1 . VAL A 1 11 ? 6.516 4.898 -1.241 1.00 94.35 11 A 1 ATOM 84 C CG2 . VAL A 1 11 ? 4.310 5.496 -0.233 1.00 94.59 11 A 1 ATOM 85 N N . ALA A 1 12 ? 5.292 1.455 -1.930 1.00 98.07 12 A 1 ATOM 86 C CA . ALA A 1 12 ? 6.088 0.325 -2.397 1.00 97.99 12 A 1 ATOM 87 C C . ALA A 1 12 ? 5.585 -0.168 -3.749 1.00 98.26 12 A 1 ATOM 88 O O . ALA A 1 12 ? 6.376 -0.543 -4.616 1.00 97.66 12 A 1 ATOM 89 C CB . ALA A 1 12 ? 6.034 -0.801 -1.374 1.00 97.51 12 A 1 ATOM 90 N N . ALA A 1 13 ? 4.268 -0.158 -3.929 1.00 97.93 13 A 1 ATOM 91 C CA . ALA A 1 13 ? 3.658 -0.595 -5.179 1.00 97.88 13 A 1 ATOM 92 C C . ALA A 1 13 ? 4.030 0.342 -6.322 1.00 98.21 13 A 1 ATOM 93 O O . ALA A 1 13 ? 4.317 -0.104 -7.434 1.00 97.58 13 A 1 ATOM 94 C CB . ALA A 1 13 ? 2.143 -0.659 -5.024 1.00 97.21 13 A 1 ATOM 95 N N . VAL A 1 14 ? 4.024 1.635 -6.052 1.00 97.39 14 A 1 ATOM 96 C CA . VAL A 1 14 ? 4.380 2.631 -7.059 1.00 97.23 14 A 1 ATOM 97 C C . VAL A 1 14 ? 5.859 2.535 -7.405 1.00 97.63 14 A 1 ATOM 98 O O . VAL A 1 14 ? 6.257 2.695 -8.565 1.00 96.67 14 A 1 ATOM 99 C CB . VAL A 1 14 ? 4.057 4.050 -6.567 1.00 95.87 14 A 1 ATOM 100 C CG1 . VAL A 1 14 ? 4.501 5.081 -7.597 1.00 91.36 14 A 1 ATOM 101 C CG2 . VAL A 1 14 ? 2.569 4.181 -6.298 1.00 91.87 14 A 1 ATOM 102 N N . ALA A 1 15 ? 6.662 2.285 -6.394 1.00 97.16 15 A 1 ATOM 103 C CA . ALA A 1 15 ? 8.105 2.156 -6.585 1.00 97.05 15 A 1 ATOM 104 C C . ALA A 1 15 ? 8.440 0.915 -7.400 1.00 97.39 15 A 1 ATOM 105 O O . ALA A 1 15 ? 9.412 0.897 -8.160 1.00 96.35 15 A 1 ATOM 106 C CB . ALA A 1 15 ? 8.808 2.096 -5.238 1.00 95.95 15 A 1 ATOM 107 N N . ALA A 1 16 ? 7.621 -0.123 -7.237 1.00 96.63 16 A 1 ATOM 108 C CA . ALA A 1 16 ? 7.828 -1.375 -7.941 1.00 95.26 16 A 1 ATOM 109 C C . ALA A 1 16 ? 6.887 -1.483 -9.135 1.00 94.59 16 A 1 ATOM 110 O O . ALA A 1 16 ? 5.668 -1.419 -8.940 1.00 90.70 16 A 1 ATOM 111 C CB . ALA A 1 16 ? 7.621 -2.549 -7.000 1.00 92.75 16 A 1 ATOM 112 O OXT . ALA A 1 16 ? 7.365 -1.633 -10.258 1.00 85.08 16 A 1 #