# 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_spkb30193 # _entry.id spkb30193 # 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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)O ? "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" # _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 SER 3 1 n ILE 4 1 n ALA 5 1 n LEU 6 1 n THR 7 1 n SER 8 1 n LEU 9 1 n SER 10 1 n LEU 11 1 n LEU 12 1 n PRO 13 1 n SER 14 1 n ALA 15 1 n LEU 16 1 n ALA 17 # _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 12:50:00)" _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 82.08 _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 77.50 1 1 A LYS 2 2 77.07 1 2 A SER 3 2 81.01 1 3 A ILE 4 2 81.09 1 4 A ALA 5 2 88.07 1 5 A LEU 6 2 83.82 1 6 A THR 7 2 81.36 1 7 A SER 8 2 86.55 1 8 A LEU 9 2 83.19 1 9 A SER 10 2 85.72 1 10 A LEU 11 2 84.09 1 11 A LEU 12 2 82.69 1 12 A PRO 13 2 84.61 1 13 A SER 14 2 83.13 1 14 A ALA 15 2 85.76 1 15 A LEU 16 2 79.73 1 16 A ALA 17 2 74.51 1 17 # _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 SER . 3 A 3 A 4 1 n ILE . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n THR . 7 A 7 A 8 1 n SER . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n PRO . 13 A 13 A 14 1 n SER . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n ALA . 17 A 17 # _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 ? -1.929 -7.033 8.054 1.00 80.08 1 A 1 ATOM 2 C CA . MET A 1 1 ? -2.136 -5.575 8.073 1.00 83.06 1 A 1 ATOM 3 C C . MET A 1 1 ? -1.976 -5.004 6.669 1.00 84.67 1 A 1 ATOM 4 O O . MET A 1 1 ? -0.863 -4.806 6.198 1.00 81.63 1 A 1 ATOM 5 C CB . MET A 1 1 ? -1.119 -4.912 9.009 1.00 78.50 1 A 1 ATOM 6 C CG . MET A 1 1 ? -1.327 -5.322 10.453 1.00 76.67 1 A 1 ATOM 7 S SD . MET A 1 1 ? -0.136 -4.553 11.559 1.00 72.21 1 A 1 ATOM 8 C CE . MET A 1 1 ? -0.682 -5.213 13.121 1.00 63.19 1 A 1 ATOM 9 N N . LYS A 1 2 ? -3.090 -4.743 6.004 1.00 80.52 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -3.073 -4.210 4.647 1.00 82.94 2 A 1 ATOM 11 C C . LYS A 1 2 ? -3.498 -2.742 4.645 1.00 83.53 2 A 1 ATOM 12 O O . LYS A 1 2 ? -4.675 -2.435 4.460 1.00 82.55 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -4.005 -5.034 3.764 1.00 80.46 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -3.670 -6.518 3.748 1.00 75.48 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -2.328 -6.783 3.081 1.00 75.00 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -2.021 -8.265 3.038 1.00 69.59 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -0.701 -8.534 2.402 1.00 63.56 2 A 1 ATOM 18 N N . SER A 1 3 ? -2.542 -1.852 4.832 1.00 80.45 3 A 1 ATOM 19 C CA . SER A 1 3 ? -2.827 -0.420 4.852 1.00 83.51 3 A 1 ATOM 20 C C . SER A 1 3 ? -2.748 0.166 3.445 1.00 85.50 3 A 1 ATOM 21 O O . SER A 1 3 ? -1.869 0.961 3.131 1.00 83.61 3 A 1 ATOM 22 C CB . SER A 1 3 ? -1.851 0.299 5.780 1.00 80.59 3 A 1 ATOM 23 O OG . SER A 1 3 ? -1.936 -0.215 7.092 1.00 72.41 3 A 1 ATOM 24 N N . ILE A 1 4 ? -3.671 -0.249 2.596 1.00 82.44 4 A 1 ATOM 25 C CA . ILE A 1 4 ? -3.708 0.213 1.213 1.00 83.54 4 A 1 ATOM 26 C C . ILE A 1 4 ? -4.269 1.625 1.118 1.00 85.45 4 A 1 ATOM 27 O O . ILE A 1 4 ? -4.038 2.338 0.149 1.00 83.43 4 A 1 ATOM 28 C CB . ILE A 1 4 ? -4.544 -0.744 0.351 1.00 82.54 4 A 1 ATOM 29 C CG1 . ILE A 1 4 ? -4.026 -2.181 0.488 1.00 80.12 4 A 1 ATOM 30 C CG2 . ILE A 1 4 ? -4.491 -0.327 -1.117 1.00 78.57 4 A 1 ATOM 31 C CD1 . ILE A 1 4 ? -4.931 -3.206 -0.159 1.00 72.59 4 A 1 ATOM 32 N N . ALA A 1 5 ? -5.009 2.040 2.145 1.00 88.00 5 A 1 ATOM 33 C CA . ALA A 1 5 ? -5.606 3.372 2.166 1.00 88.45 5 A 1 ATOM 34 C C . ALA A 1 5 ? -4.543 4.459 2.062 1.00 89.38 5 A 1 ATOM 35 O O . ALA A 1 5 ? -4.700 5.423 1.317 1.00 87.45 5 A 1 ATOM 36 C CB . ALA A 1 5 ? -6.418 3.558 3.442 1.00 87.05 5 A 1 ATOM 37 N N . LEU A 1 6 ? -3.449 4.293 2.799 1.00 88.02 6 A 1 ATOM 38 C CA . LEU A 1 6 ? -2.363 5.268 2.778 1.00 87.23 6 A 1 ATOM 39 C C . LEU A 1 6 ? -1.461 5.070 1.570 1.00 88.56 6 A 1 ATOM 40 O O . LEU A 1 6 ? -0.958 6.029 0.994 1.00 86.50 6 A 1 ATOM 41 C CB . LEU A 1 6 ? -1.541 5.158 4.063 1.00 85.28 6 A 1 ATOM 42 C CG . LEU A 1 6 ? -2.290 5.592 5.321 1.00 80.72 6 A 1 ATOM 43 C CD1 . LEU A 1 6 ? -1.493 5.221 6.567 1.00 77.80 6 A 1 ATOM 44 C CD2 . LEU A 1 6 ? -2.542 7.091 5.294 1.00 76.46 6 A 1 ATOM 45 N N . THR A 1 7 ? -1.256 3.836 1.184 1.00 80.75 7 A 1 ATOM 46 C CA . THR A 1 7 ? -0.402 3.512 0.046 1.00 81.55 7 A 1 ATOM 47 C C . THR A 1 7 ? -1.018 3.986 -1.265 1.00 82.99 7 A 1 ATOM 48 O O . THR A 1 7 ? -0.313 4.421 -2.172 1.00 82.00 7 A 1 ATOM 49 C CB . THR A 1 7 ? -0.148 2.004 -0.038 1.00 82.17 7 A 1 ATOM 50 O OG1 . THR A 1 7 ? 0.041 1.458 1.263 1.00 80.08 7 A 1 ATOM 51 C CG2 . THR A 1 7 ? 1.098 1.729 -0.867 1.00 79.95 7 A 1 ATOM 52 N N . SER A 1 8 ? -2.325 3.913 -1.365 1.00 87.63 8 A 1 ATOM 53 C CA . SER A 1 8 ? -3.034 4.325 -2.572 1.00 87.71 8 A 1 ATOM 54 C C . SER A 1 8 ? -2.826 5.809 -2.850 1.00 88.61 8 A 1 ATOM 55 O O . SER A 1 8 ? -2.767 6.235 -4.001 1.00 87.19 8 A 1 ATOM 56 C CB . SER A 1 8 ? -4.530 4.032 -2.429 1.00 87.22 8 A 1 ATOM 57 O OG . SER A 1 8 ? -5.076 4.737 -1.340 1.00 80.95 8 A 1 ATOM 58 N N . LEU A 1 9 ? -2.704 6.588 -1.802 1.00 86.58 9 A 1 ATOM 59 C CA . LEU A 1 9 ? -2.502 8.028 -1.922 1.00 85.91 9 A 1 ATOM 60 C C . LEU A 1 9 ? -1.023 8.374 -2.058 1.00 88.10 9 A 1 ATOM 61 O O . LEU A 1 9 ? -0.676 9.497 -2.419 1.00 85.68 9 A 1 ATOM 62 C CB . LEU A 1 9 ? -3.093 8.734 -0.702 1.00 84.36 9 A 1 ATOM 63 C CG . LEU A 1 9 ? -4.612 8.606 -0.569 1.00 81.33 9 A 1 ATOM 64 C CD1 . LEU A 1 9 ? -5.077 9.147 0.776 1.00 76.94 9 A 1 ATOM 65 C CD2 . LEU A 1 9 ? -5.305 9.353 -1.701 1.00 76.60 9 A 1 ATOM 66 N N . SER A 1 10 ? -0.154 7.424 -1.774 1.00 87.51 10 A 1 ATOM 67 C CA . SER A 1 10 ? 1.290 7.627 -1.850 1.00 87.23 10 A 1 ATOM 68 C C . SER A 1 10 ? 1.788 7.556 -3.287 1.00 87.96 10 A 1 ATOM 69 O O . SER A 1 10 ? 2.617 8.355 -3.698 1.00 85.95 10 A 1 ATOM 70 C CB . SER A 1 10 ? 2.012 6.587 -0.998 1.00 85.86 10 A 1 ATOM 71 O OG . SER A 1 10 ? 1.653 6.734 0.360 1.00 79.83 10 A 1 ATOM 72 N N . LEU A 1 11 ? 1.297 6.591 -4.044 1.00 86.34 11 A 1 ATOM 73 C CA . LEU A 1 11 ? 1.638 6.400 -5.458 1.00 86.48 11 A 1 ATOM 74 C C . LEU A 1 11 ? 1.562 4.927 -5.831 1.00 88.20 11 A 1 ATOM 75 O O . LEU A 1 11 ? 0.734 4.519 -6.641 1.00 85.35 11 A 1 ATOM 76 C CB . LEU A 1 11 ? 3.039 6.934 -5.764 1.00 85.33 11 A 1 ATOM 77 C CG . LEU A 1 11 ? 3.426 6.879 -7.242 1.00 82.90 11 A 1 ATOM 78 C CD1 . LEU A 1 11 ? 2.639 7.913 -8.024 1.00 79.71 11 A 1 ATOM 79 C CD2 . LEU A 1 11 ? 4.920 7.113 -7.396 1.00 78.44 11 A 1 ATOM 80 N N . LEU A 1 12 ? 2.437 4.133 -5.244 1.00 85.93 12 A 1 ATOM 81 C CA . LEU A 1 12 ? 2.484 2.702 -5.507 1.00 85.57 12 A 1 ATOM 82 C C . LEU A 1 12 ? 1.661 1.936 -4.484 1.00 86.86 12 A 1 ATOM 83 O O . LEU A 1 12 ? 1.940 2.003 -3.290 1.00 85.17 12 A 1 ATOM 84 C CB . LEU A 1 12 ? 3.926 2.206 -5.494 1.00 84.47 12 A 1 ATOM 85 C CG . LEU A 1 12 ? 4.382 1.604 -6.816 1.00 80.75 12 A 1 ATOM 86 C CD1 . LEU A 1 12 ? 4.656 2.705 -7.830 1.00 76.96 12 A 1 ATOM 87 C CD2 . LEU A 1 12 ? 5.629 0.754 -6.613 1.00 75.77 12 A 1 ATOM 88 N N . PRO A 1 13 ? 0.633 1.213 -4.935 1.00 86.05 13 A 1 ATOM 89 C CA . PRO A 1 13 ? -0.220 0.428 -4.044 1.00 85.73 13 A 1 ATOM 90 C C . PRO A 1 13 ? 0.514 -0.788 -3.484 1.00 87.22 13 A 1 ATOM 91 O O . PRO A 1 13 ? 1.503 -1.247 -4.056 1.00 85.00 13 A 1 ATOM 92 C CB . PRO A 1 13 ? -1.382 -0.003 -4.944 1.00 82.90 13 A 1 ATOM 93 C CG . PRO A 1 13 ? -0.809 0.002 -6.323 1.00 81.57 13 A 1 ATOM 94 C CD . PRO A 1 13 ? 0.215 1.118 -6.336 1.00 83.80 13 A 1 ATOM 95 N N . SER A 1 14 ? 0.011 -1.316 -2.366 1.00 85.67 14 A 1 ATOM 96 C CA . SER A 1 14 ? 0.619 -2.476 -1.715 1.00 85.29 14 A 1 ATOM 97 C C . SER A 1 14 ? 0.166 -3.788 -2.349 1.00 86.39 14 A 1 ATOM 98 O O . SER A 1 14 ? 0.466 -4.866 -1.843 1.00 83.35 14 A 1 ATOM 99 C CB . SER A 1 14 ? 0.281 -2.474 -0.227 1.00 82.90 14 A 1 ATOM 100 O OG . SER A 1 14 ? 0.838 -1.337 0.397 1.00 75.19 14 A 1 ATOM 101 N N . ALA A 1 15 ? -0.548 -3.685 -3.465 1.00 84.44 15 A 1 ATOM 102 C CA . ALA A 1 15 ? -1.052 -4.867 -4.160 1.00 86.32 15 A 1 ATOM 103 C C . ALA A 1 15 ? 0.091 -5.730 -4.682 1.00 87.76 15 A 1 ATOM 104 O O . ALA A 1 15 ? 0.018 -6.959 -4.659 1.00 85.71 15 A 1 ATOM 105 C CB . ALA A 1 15 ? -1.961 -4.445 -5.308 1.00 84.59 15 A 1 ATOM 106 N N . LEU A 1 16 ? 1.142 -5.080 -5.167 1.00 85.17 16 A 1 ATOM 107 C CA . LEU A 1 16 ? 2.313 -5.786 -5.681 1.00 83.86 16 A 1 ATOM 108 C C . LEU A 1 16 ? 3.245 -6.211 -4.556 1.00 85.53 16 A 1 ATOM 109 O O . LEU A 1 16 ? 3.748 -7.335 -4.539 1.00 83.55 16 A 1 ATOM 110 C CB . LEU A 1 16 ? 3.065 -4.892 -6.666 1.00 80.78 16 A 1 ATOM 111 C CG . LEU A 1 16 ? 4.210 -5.588 -7.395 1.00 77.19 16 A 1 ATOM 112 C CD1 . LEU A 1 16 ? 3.678 -6.650 -8.342 1.00 72.39 16 A 1 ATOM 113 C CD2 . LEU A 1 16 ? 5.037 -4.565 -8.170 1.00 69.40 16 A 1 ATOM 114 N N . ALA A 1 17 ? 3.475 -5.301 -3.623 1.00 78.79 17 A 1 ATOM 115 C CA . ALA A 1 17 ? 4.365 -5.566 -2.490 1.00 78.39 17 A 1 ATOM 116 C C . ALA A 1 17 ? 3.710 -5.135 -1.188 1.00 75.86 17 A 1 ATOM 117 O O . ALA A 1 17 ? 4.117 -4.121 -0.601 1.00 72.30 17 A 1 ATOM 118 C CB . ALA A 1 17 ? 5.685 -4.853 -2.684 1.00 72.39 17 A 1 ATOM 119 O OXT . ALA A 1 17 ? 2.773 -5.813 -0.768 1.00 69.32 17 A 1 #