# 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_spkb20873 # _entry.id spkb20873 # 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 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])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 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" # _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 ARG 2 1 n ALA 3 1 n LEU 4 1 n SER 5 1 n LEU 6 1 n ALA 7 1 n SER 8 1 n LEU 9 1 n ILE 10 1 n GLY 11 1 n ILE 12 1 n ALA 13 1 n SER 14 1 n ALA 15 # _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 18:27:25)" _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 91.45 _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 84.09 1 1 A ARG 2 2 83.44 1 2 A ALA 3 2 93.83 1 3 A LEU 4 2 92.65 1 4 A SER 5 2 93.27 1 5 A LEU 6 2 92.93 1 6 A ALA 7 2 96.28 1 7 A SER 8 2 94.61 1 8 A LEU 9 2 94.16 1 9 A ILE 10 2 93.41 1 10 A GLY 11 2 96.10 1 11 A ILE 12 2 92.24 1 12 A ALA 13 2 95.01 1 13 A SER 14 2 92.11 1 14 A ALA 15 2 87.45 1 15 # _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 ARG . 2 A 2 A 3 1 n ALA . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n SER . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n ILE . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n SER . 14 A 14 A 15 1 n ALA . 15 A 15 # _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 ? -1.518 10.107 6.463 1.00 88.13 1 A 1 ATOM 2 C CA . MET A 1 1 ? -1.377 8.705 6.051 1.00 89.36 1 A 1 ATOM 3 C C . MET A 1 1 ? -0.867 8.616 4.611 1.00 90.59 1 A 1 ATOM 4 O O . MET A 1 1 ? -1.015 9.556 3.826 1.00 87.73 1 A 1 ATOM 5 C CB . MET A 1 1 ? -2.715 7.978 6.163 1.00 84.76 1 A 1 ATOM 6 C CG . MET A 1 1 ? -3.845 8.657 5.413 1.00 83.14 1 A 1 ATOM 7 S SD . MET A 1 1 ? -5.456 7.912 5.722 1.00 79.67 1 A 1 ATOM 8 C CE . MET A 1 1 ? -5.724 8.402 7.414 1.00 69.33 1 A 1 ATOM 9 N N . ARG A 1 2 ? -0.285 7.489 4.246 1.00 88.03 2 A 1 ATOM 10 C CA . ARG A 1 2 ? 0.286 7.292 2.916 1.00 91.89 2 A 1 ATOM 11 C C . ARG A 1 2 ? -0.619 6.428 2.046 1.00 94.02 2 A 1 ATOM 12 O O . ARG A 1 2 ? -0.838 5.252 2.351 1.00 92.88 2 A 1 ATOM 13 C CB . ARG A 1 2 ? 1.669 6.646 3.058 1.00 88.91 2 A 1 ATOM 14 C CG . ARG A 1 2 ? 2.406 6.460 1.769 1.00 84.48 2 A 1 ATOM 15 C CD . ARG A 1 2 ? 3.065 7.751 1.285 1.00 83.50 2 A 1 ATOM 16 N NE . ARG A 1 2 ? 2.091 8.709 0.754 1.00 78.11 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? 2.357 9.584 -0.213 1.00 76.87 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? 3.551 9.623 -0.764 1.00 69.49 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? 1.418 10.414 -0.626 1.00 69.63 2 A 1 ATOM 20 N N . ALA A 1 3 ? -1.113 6.986 0.951 1.00 92.04 3 A 1 ATOM 21 C CA . ALA A 1 3 ? -1.984 6.262 0.025 1.00 94.34 3 A 1 ATOM 22 C C . ALA A 1 3 ? -1.243 5.120 -0.669 1.00 95.65 3 A 1 ATOM 23 O O . ALA A 1 3 ? -1.786 4.029 -0.856 1.00 94.08 3 A 1 ATOM 24 C CB . ALA A 1 3 ? -2.562 7.226 -1.006 1.00 93.04 3 A 1 ATOM 25 N N . LEU A 1 4 ? 0.005 5.368 -1.057 1.00 94.88 4 A 1 ATOM 26 C CA . LEU A 1 4 ? 0.840 4.362 -1.714 1.00 94.93 4 A 1 ATOM 27 C C . LEU A 1 4 ? 1.128 3.192 -0.781 1.00 95.83 4 A 1 ATOM 28 O O . LEU A 1 4 ? 1.302 2.056 -1.224 1.00 94.73 4 A 1 ATOM 29 C CB . LEU A 1 4 ? 2.155 4.994 -2.178 1.00 94.37 4 A 1 ATOM 30 C CG . LEU A 1 4 ? 2.015 6.031 -3.289 1.00 91.50 4 A 1 ATOM 31 C CD1 . LEU A 1 4 ? 3.352 6.705 -3.561 1.00 88.07 4 A 1 ATOM 32 C CD2 . LEU A 1 4 ? 1.485 5.383 -4.557 1.00 86.91 4 A 1 ATOM 33 N N . SER A 1 5 ? 1.169 3.476 0.505 1.00 94.57 5 A 1 ATOM 34 C CA . SER A 1 5 ? 1.418 2.453 1.514 1.00 95.31 5 A 1 ATOM 35 C C . SER A 1 5 ? 0.294 1.419 1.528 1.00 96.06 5 A 1 ATOM 36 O O . SER A 1 5 ? 0.537 0.216 1.607 1.00 95.08 5 A 1 ATOM 37 C CB . SER A 1 5 ? 1.553 3.083 2.899 1.00 93.82 5 A 1 ATOM 38 O OG . SER A 1 5 ? 1.820 2.098 3.872 1.00 84.79 5 A 1 ATOM 39 N N . LEU A 1 6 ? -0.940 1.889 1.423 1.00 95.30 6 A 1 ATOM 40 C CA . LEU A 1 6 ? -2.103 1.011 1.413 1.00 95.62 6 A 1 ATOM 41 C C . LEU A 1 6 ? -2.112 0.149 0.155 1.00 96.60 6 A 1 ATOM 42 O O . LEU A 1 6 ? -2.403 -1.048 0.209 1.00 96.08 6 A 1 ATOM 43 C CB . LEU A 1 6 ? -3.388 1.837 1.487 1.00 94.90 6 A 1 ATOM 44 C CG . LEU A 1 6 ? -3.567 2.630 2.780 1.00 89.76 6 A 1 ATOM 45 C CD1 . LEU A 1 6 ? -4.791 3.532 2.685 1.00 87.74 6 A 1 ATOM 46 C CD2 . LEU A 1 6 ? -3.687 1.692 3.970 1.00 87.47 6 A 1 ATOM 47 N N . ALA A 1 7 ? -1.793 0.760 -0.981 1.00 96.10 7 A 1 ATOM 48 C CA . ALA A 1 7 ? -1.747 0.046 -2.251 1.00 96.36 7 A 1 ATOM 49 C C . ALA A 1 7 ? -0.642 -1.004 -2.251 1.00 96.88 7 A 1 ATOM 50 O O . ALA A 1 7 ? -0.755 -2.041 -2.906 1.00 96.15 7 A 1 ATOM 51 C CB . ALA A 1 7 ? -1.535 1.029 -3.393 1.00 95.93 7 A 1 ATOM 52 N N . SER A 1 8 ? 0.414 -0.745 -1.504 1.00 95.88 8 A 1 ATOM 53 C CA . SER A 1 8 ? 1.546 -1.658 -1.404 1.00 96.01 8 A 1 ATOM 54 C C . SER A 1 8 ? 1.152 -2.933 -0.666 1.00 96.58 8 A 1 ATOM 55 O O . SER A 1 8 ? 1.488 -4.035 -1.087 1.00 95.93 8 A 1 ATOM 56 C CB . SER A 1 8 ? 2.711 -0.984 -0.685 1.00 95.29 8 A 1 ATOM 57 O OG . SER A 1 8 ? 3.824 -1.846 -0.631 1.00 87.96 8 A 1 ATOM 58 N N . LEU A 1 9 ? 0.421 -2.781 0.432 1.00 95.99 9 A 1 ATOM 59 C CA . LEU A 1 9 ? -0.020 -3.917 1.228 1.00 95.97 9 A 1 ATOM 60 C C . LEU A 1 9 ? -1.017 -4.784 0.465 1.00 96.71 9 A 1 ATOM 61 O O . LEU A 1 9 ? -0.930 -6.010 0.481 1.00 96.26 9 A 1 ATOM 62 C CB . LEU A 1 9 ? -0.651 -3.439 2.533 1.00 95.66 9 A 1 ATOM 63 C CG . LEU A 1 9 ? 0.336 -3.178 3.671 1.00 92.47 9 A 1 ATOM 64 C CD1 . LEU A 1 9 ? 1.238 -1.994 3.359 1.00 90.27 9 A 1 ATOM 65 C CD2 . LEU A 1 9 ? -0.407 -2.950 4.979 1.00 89.97 9 A 1 ATOM 66 N N . ILE A 1 10 ? -1.964 -4.138 -0.202 1.00 95.54 10 A 1 ATOM 67 C CA . ILE A 1 10 ? -2.994 -4.846 -0.945 1.00 95.09 10 A 1 ATOM 68 C C . ILE A 1 10 ? -2.438 -5.506 -2.199 1.00 95.53 10 A 1 ATOM 69 O O . ILE A 1 10 ? -2.727 -6.669 -2.482 1.00 94.45 10 A 1 ATOM 70 C CB . ILE A 1 10 ? -4.140 -3.898 -1.329 1.00 94.67 10 A 1 ATOM 71 C CG1 . ILE A 1 10 ? -4.749 -3.257 -0.073 1.00 92.60 10 A 1 ATOM 72 C CG2 . ILE A 1 10 ? -5.208 -4.645 -2.126 1.00 92.21 10 A 1 ATOM 73 C CD1 . ILE A 1 10 ? -5.319 -4.276 0.899 1.00 87.19 10 A 1 ATOM 74 N N . GLY A 1 11 ? -1.656 -4.755 -2.968 1.00 96.14 11 A 1 ATOM 75 C CA . GLY A 1 11 ? -1.106 -5.263 -4.220 1.00 95.75 11 A 1 ATOM 76 C C . GLY A 1 11 ? 0.020 -6.261 -4.036 1.00 96.48 11 A 1 ATOM 77 O O . GLY A 1 11 ? -0.063 -7.399 -4.496 1.00 96.02 11 A 1 ATOM 78 N N . ILE A 1 12 ? 1.081 -5.841 -3.371 1.00 95.07 12 A 1 ATOM 79 C CA . ILE A 1 12 ? 2.256 -6.682 -3.169 1.00 94.69 12 A 1 ATOM 80 C C . ILE A 1 12 ? 1.937 -7.927 -2.350 1.00 95.46 12 A 1 ATOM 81 O O . ILE A 1 12 ? 2.353 -9.033 -2.695 1.00 94.23 12 A 1 ATOM 82 C CB . ILE A 1 12 ? 3.389 -5.893 -2.490 1.00 93.91 12 A 1 ATOM 83 C CG1 . ILE A 1 12 ? 3.796 -4.702 -3.365 1.00 90.40 12 A 1 ATOM 84 C CG2 . ILE A 1 12 ? 4.585 -6.799 -2.235 1.00 89.90 12 A 1 ATOM 85 C CD1 . ILE A 1 12 ? 4.827 -3.802 -2.718 1.00 84.23 12 A 1 ATOM 86 N N . ALA A 1 13 ? 1.199 -7.763 -1.271 1.00 95.54 13 A 1 ATOM 87 C CA . ALA A 1 13 ? 0.843 -8.886 -0.410 1.00 95.15 13 A 1 ATOM 88 C C . ALA A 1 13 ? -0.095 -9.861 -1.114 1.00 95.71 13 A 1 ATOM 89 O O . ALA A 1 13 ? -0.132 -11.049 -0.786 1.00 94.60 13 A 1 ATOM 90 C CB . ALA A 1 13 ? 0.200 -8.381 0.877 1.00 94.06 13 A 1 ATOM 91 N N . SER A 1 14 ? -0.860 -9.360 -2.074 1.00 94.59 14 A 1 ATOM 92 C CA . SER A 1 14 ? -1.810 -10.179 -2.819 1.00 94.61 14 A 1 ATOM 93 C C . SER A 1 14 ? -1.098 -11.110 -3.795 1.00 94.68 14 A 1 ATOM 94 O O . SER A 1 14 ? -1.498 -12.265 -3.977 1.00 92.32 14 A 1 ATOM 95 C CB . SER A 1 14 ? -2.796 -9.302 -3.583 1.00 92.34 14 A 1 ATOM 96 O OG . SER A 1 14 ? -3.741 -10.089 -4.271 1.00 84.11 14 A 1 ATOM 97 N N . ALA A 1 15 ? -0.048 -10.614 -4.440 1.00 92.80 15 A 1 ATOM 98 C CA . ALA A 1 15 ? 0.712 -11.382 -5.421 1.00 91.23 15 A 1 ATOM 99 C C . ALA A 1 15 ? 1.783 -12.217 -4.736 1.00 89.90 15 A 1 ATOM 100 O O . ALA A 1 15 ? 1.677 -13.465 -4.736 1.00 85.65 15 A 1 ATOM 101 C CB . ALA A 1 15 ? 1.334 -10.448 -6.456 1.00 86.53 15 A 1 ATOM 102 O OXT . ALA A 1 15 ? 2.728 -11.626 -4.212 1.00 78.58 15 A 1 #