# 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_spkb19195 # _entry.id spkb19195 # 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" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "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" "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 ALA 3 1 n SER 4 1 n SER 5 1 n VAL 6 1 n LEU 7 1 n LEU 8 1 n GLY 9 1 n LEU 10 1 n ALA 11 1 n PRO 12 1 n LEU 13 1 n ALA 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 @ 2025-07-04 02:45:49)" _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 89.43 _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 79.73 1 1 A LYS 2 2 80.86 1 2 A ALA 3 2 91.38 1 3 A SER 4 2 90.76 1 4 A SER 5 2 89.05 1 5 A VAL 6 2 92.79 1 6 A LEU 7 2 92.29 1 7 A LEU 8 2 92.70 1 8 A GLY 9 2 93.61 1 9 A LEU 10 2 91.27 1 10 A ALA 11 2 92.03 1 11 A PRO 12 2 92.42 1 12 A LEU 13 2 90.64 1 13 A ALA 14 2 93.02 1 14 A ALA 15 2 92.47 1 15 A LEU 16 2 87.40 1 16 A ALA 17 2 85.28 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 ALA . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n GLY . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n PRO . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n ALA . 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 ? -1.933 7.847 0.040 1.00 83.54 1 A 1 ATOM 2 C CA . MET A 1 1 ? -2.342 6.443 -0.105 1.00 84.83 1 A 1 ATOM 3 C C . MET A 1 1 ? -1.541 5.538 0.825 1.00 86.78 1 A 1 ATOM 4 O O . MET A 1 1 ? -1.689 4.327 0.789 1.00 83.38 1 A 1 ATOM 5 C CB . MET A 1 1 ? -2.126 5.969 -1.551 1.00 80.06 1 A 1 ATOM 6 C CG . MET A 1 1 ? -2.982 6.741 -2.533 1.00 79.18 1 A 1 ATOM 7 S SD . MET A 1 1 ? -2.697 6.199 -4.224 1.00 74.95 1 A 1 ATOM 8 C CE . MET A 1 1 ? -3.798 7.294 -5.086 1.00 65.13 1 A 1 ATOM 9 N N . LYS A 1 2 ? -0.689 6.137 1.626 1.00 83.57 2 A 1 ATOM 10 C CA . LYS A 1 2 ? 0.174 5.337 2.505 1.00 86.58 2 A 1 ATOM 11 C C . LYS A 1 2 ? -0.639 4.603 3.562 1.00 88.12 2 A 1 ATOM 12 O O . LYS A 1 2 ? -0.769 3.385 3.503 1.00 87.90 2 A 1 ATOM 13 C CB . LYS A 1 2 ? 1.221 6.242 3.160 1.00 83.10 2 A 1 ATOM 14 C CG . LYS A 1 2 ? 2.244 5.430 3.943 1.00 78.52 2 A 1 ATOM 15 C CD . LYS A 1 2 ? 3.338 6.341 4.483 1.00 78.38 2 A 1 ATOM 16 C CE . LYS A 1 2 ? 4.370 5.523 5.241 1.00 73.22 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? 5.455 6.398 5.769 1.00 68.35 2 A 1 ATOM 18 N N . ALA A 1 3 ? -1.182 5.326 4.513 1.00 89.44 3 A 1 ATOM 19 C CA . ALA A 1 3 ? -1.933 4.691 5.594 1.00 91.91 3 A 1 ATOM 20 C C . ALA A 1 3 ? -3.129 3.911 5.061 1.00 93.28 3 A 1 ATOM 21 O O . ALA A 1 3 ? -3.371 2.777 5.470 1.00 91.90 3 A 1 ATOM 22 C CB . ALA A 1 3 ? -2.386 5.751 6.588 1.00 90.37 3 A 1 ATOM 23 N N . SER A 1 4 ? -3.867 4.512 4.139 1.00 92.36 4 A 1 ATOM 24 C CA . SER A 1 4 ? -5.070 3.876 3.598 1.00 92.53 4 A 1 ATOM 25 C C . SER A 1 4 ? -4.751 2.580 2.858 1.00 93.34 4 A 1 ATOM 26 O O . SER A 1 4 ? -5.296 1.524 3.168 1.00 91.89 4 A 1 ATOM 27 C CB . SER A 1 4 ? -5.783 4.840 2.658 1.00 91.18 4 A 1 ATOM 28 O OG . SER A 1 4 ? -6.157 6.011 3.366 1.00 83.24 4 A 1 ATOM 29 N N . SER A 1 5 ? -3.853 2.652 1.869 1.00 89.63 5 A 1 ATOM 30 C CA . SER A 1 5 ? -3.524 1.476 1.060 1.00 91.20 5 A 1 ATOM 31 C C . SER A 1 5 ? -2.683 0.465 1.832 1.00 92.86 5 A 1 ATOM 32 O O . SER A 1 5 ? -2.909 -0.738 1.737 1.00 90.92 5 A 1 ATOM 33 C CB . SER A 1 5 ? -2.782 1.902 -0.200 1.00 88.70 5 A 1 ATOM 34 O OG . SER A 1 5 ? -3.602 2.747 -0.982 1.00 81.00 5 A 1 ATOM 35 N N . VAL A 1 6 ? -1.711 0.955 2.592 1.00 92.88 6 A 1 ATOM 36 C CA . VAL A 1 6 ? -0.828 0.061 3.355 1.00 93.78 6 A 1 ATOM 37 C C . VAL A 1 6 ? -1.621 -0.774 4.353 1.00 95.16 6 A 1 ATOM 38 O O . VAL A 1 6 ? -1.231 -1.894 4.680 1.00 94.65 6 A 1 ATOM 39 C CB . VAL A 1 6 ? 0.254 0.868 4.077 1.00 92.79 6 A 1 ATOM 40 C CG1 . VAL A 1 6 ? 1.072 -0.020 5.005 1.00 90.21 6 A 1 ATOM 41 C CG2 . VAL A 1 6 ? 1.169 1.520 3.050 1.00 90.06 6 A 1 ATOM 42 N N . LEU A 1 7 ? -2.739 -0.250 4.823 1.00 93.18 7 A 1 ATOM 43 C CA . LEU A 1 7 ? -3.568 -1.002 5.767 1.00 93.69 7 A 1 ATOM 44 C C . LEU A 1 7 ? -4.005 -2.325 5.143 1.00 95.06 7 A 1 ATOM 45 O O . LEU A 1 7 ? -4.100 -3.341 5.828 1.00 94.53 7 A 1 ATOM 46 C CB . LEU A 1 7 ? -4.796 -0.174 6.150 1.00 93.75 7 A 1 ATOM 47 C CG . LEU A 1 7 ? -4.474 0.966 7.117 1.00 90.96 7 A 1 ATOM 48 C CD1 . LEU A 1 7 ? -5.698 1.848 7.310 1.00 89.07 7 A 1 ATOM 49 C CD2 . LEU A 1 7 ? -4.018 0.416 8.463 1.00 88.11 7 A 1 ATOM 50 N N . LEU A 1 8 ? -4.243 -2.321 3.839 1.00 94.62 8 A 1 ATOM 51 C CA . LEU A 1 8 ? -4.637 -3.543 3.139 1.00 94.40 8 A 1 ATOM 52 C C . LEU A 1 8 ? -3.491 -4.543 3.169 1.00 95.32 8 A 1 ATOM 53 O O . LEU A 1 8 ? -3.703 -5.740 3.336 1.00 94.06 8 A 1 ATOM 54 C CB . LEU A 1 8 ? -5.017 -3.215 1.697 1.00 93.92 8 A 1 ATOM 55 C CG . LEU A 1 8 ? -6.265 -2.331 1.597 1.00 91.34 8 A 1 ATOM 56 C CD1 . LEU A 1 8 ? -6.509 -1.944 0.147 1.00 89.34 8 A 1 ATOM 57 C CD2 . LEU A 1 8 ? -7.475 -3.061 2.158 1.00 88.57 8 A 1 ATOM 58 N N . GLY A 1 9 ? -2.272 -4.044 3.004 1.00 93.13 9 A 1 ATOM 59 C CA . GLY A 1 9 ? -1.094 -4.897 3.111 1.00 93.13 9 A 1 ATOM 60 C C . GLY A 1 9 ? -0.423 -5.167 1.784 1.00 94.62 9 A 1 ATOM 61 O O . GLY A 1 9 ? 0.637 -4.619 1.494 1.00 93.55 9 A 1 ATOM 62 N N . LEU A 1 10 ? -0.999 -6.023 0.960 1.00 92.53 10 A 1 ATOM 63 C CA . LEU A 1 10 ? -0.356 -6.453 -0.279 1.00 93.21 10 A 1 ATOM 64 C C . LEU A 1 10 ? -0.629 -5.525 -1.457 1.00 94.72 10 A 1 ATOM 65 O O . LEU A 1 10 ? 0.151 -5.500 -2.407 1.00 93.57 10 A 1 ATOM 66 C CB . LEU A 1 10 ? -0.808 -7.883 -0.599 1.00 91.88 10 A 1 ATOM 67 C CG . LEU A 1 10 ? -2.333 -8.019 -0.719 1.00 89.66 10 A 1 ATOM 68 C CD1 . LEU A 1 10 ? -2.800 -7.690 -2.127 1.00 87.79 10 A 1 ATOM 69 C CD2 . LEU A 1 10 ? -2.758 -9.433 -0.342 1.00 86.84 10 A 1 ATOM 70 N N . ALA A 1 11 ? -1.710 -4.771 -1.419 1.00 91.26 11 A 1 ATOM 71 C CA . ALA A 1 11 ? -2.078 -3.902 -2.544 1.00 91.99 11 A 1 ATOM 72 C C . ALA A 1 11 ? -0.955 -2.941 -2.947 1.00 93.51 11 A 1 ATOM 73 O O . ALA A 1 11 ? -0.531 -2.946 -4.105 1.00 92.65 11 A 1 ATOM 74 C CB . ALA A 1 11 ? -3.360 -3.143 -2.212 1.00 90.76 11 A 1 ATOM 75 N N . PRO A 1 12 ? -0.454 -2.103 -2.028 1.00 93.36 12 A 1 ATOM 76 C CA . PRO A 1 12 ? 0.613 -1.158 -2.386 1.00 92.91 12 A 1 ATOM 77 C C . PRO A 1 12 ? 1.906 -1.864 -2.769 1.00 94.49 12 A 1 ATOM 78 O O . PRO A 1 12 ? 2.619 -1.413 -3.664 1.00 93.48 12 A 1 ATOM 79 C CB . PRO A 1 12 ? 0.798 -0.324 -1.114 1.00 90.70 12 A 1 ATOM 80 C CG . PRO A 1 12 ? 0.265 -1.193 -0.021 1.00 89.60 12 A 1 ATOM 81 C CD . PRO A 1 12 ? -0.853 -1.989 -0.638 1.00 92.43 12 A 1 ATOM 82 N N . LEU A 1 13 ? 2.218 -2.955 -2.111 1.00 92.11 13 A 1 ATOM 83 C CA . LEU A 1 13 ? 3.442 -3.700 -2.413 1.00 92.82 13 A 1 ATOM 84 C C . LEU A 1 13 ? 3.337 -4.352 -3.786 1.00 94.80 13 A 1 ATOM 85 O O . LEU A 1 13 ? 4.299 -4.374 -4.550 1.00 93.99 13 A 1 ATOM 86 C CB . LEU A 1 13 ? 3.669 -4.767 -1.344 1.00 91.17 13 A 1 ATOM 87 C CG . LEU A 1 13 ? 3.905 -4.173 0.044 1.00 88.32 13 A 1 ATOM 88 C CD1 . LEU A 1 13 ? 4.027 -5.287 1.069 1.00 86.54 13 A 1 ATOM 89 C CD2 . LEU A 1 13 ? 5.161 -3.309 0.051 1.00 85.36 13 A 1 ATOM 90 N N . ALA A 1 14 ? 2.178 -4.883 -4.108 1.00 92.50 14 A 1 ATOM 91 C CA . ALA A 1 14 ? 1.959 -5.529 -5.401 1.00 92.66 14 A 1 ATOM 92 C C . ALA A 1 14 ? 2.089 -4.522 -6.533 1.00 94.31 14 A 1 ATOM 93 O O . ALA A 1 14 ? 2.549 -4.857 -7.622 1.00 93.89 14 A 1 ATOM 94 C CB . ALA A 1 14 ? 0.579 -6.173 -5.432 1.00 91.74 14 A 1 ATOM 95 N N . ALA A 1 15 ? 1.704 -3.281 -6.288 1.00 91.77 15 A 1 ATOM 96 C CA . ALA A 1 15 ? 1.793 -2.235 -7.307 1.00 92.48 15 A 1 ATOM 97 C C . ALA A 1 15 ? 3.245 -2.011 -7.722 1.00 94.35 15 A 1 ATOM 98 O O . ALA A 1 15 ? 3.531 -1.741 -8.885 1.00 92.62 15 A 1 ATOM 99 C CB . ALA A 1 15 ? 1.191 -0.941 -6.773 1.00 91.11 15 A 1 ATOM 100 N N . LEU A 1 16 ? 4.166 -2.116 -6.776 1.00 89.59 16 A 1 ATOM 101 C CA . LEU A 1 16 ? 5.586 -1.937 -7.067 1.00 90.27 16 A 1 ATOM 102 C C . LEU A 1 16 ? 6.119 -3.116 -7.866 1.00 92.12 16 A 1 ATOM 103 O O . LEU A 1 16 ? 6.950 -2.950 -8.761 1.00 89.91 16 A 1 ATOM 104 C CB . LEU A 1 16 ? 6.364 -1.805 -5.757 1.00 88.01 16 A 1 ATOM 105 C CG . LEU A 1 16 ? 6.014 -0.540 -4.973 1.00 85.07 16 A 1 ATOM 106 C CD1 . LEU A 1 16 ? 6.709 -0.550 -3.620 1.00 83.32 16 A 1 ATOM 107 C CD2 . LEU A 1 16 ? 6.422 0.701 -5.756 1.00 80.92 16 A 1 ATOM 108 N N . ALA A 1 17 ? 5.663 -4.302 -7.536 1.00 90.87 17 A 1 ATOM 109 C CA . ALA A 1 17 ? 6.096 -5.517 -8.219 1.00 89.07 17 A 1 ATOM 110 C C . ALA A 1 17 ? 5.544 -5.544 -9.631 1.00 86.59 17 A 1 ATOM 111 O O . ALA A 1 17 ? 6.333 -5.690 -10.583 1.00 83.36 17 A 1 ATOM 112 C CB . ALA A 1 17 ? 5.648 -6.747 -7.439 1.00 84.16 17 A 1 ATOM 113 O OXT . ALA A 1 17 ? 4.324 -5.418 -9.784 1.00 77.62 17 A 1 #