# 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_spkb23102 # _entry.id spkb23102 # 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" "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" "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 LEU 2 1 n VAL 3 1 n THR 4 1 n SER 5 1 n LEU 6 1 n ILE 7 1 n ALA 8 1 n LEU 9 1 n LEU 10 1 n PRO 11 1 n ALA 12 1 n ILE 13 1 n ALA 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 @ 2025-07-03 09:42:00)" _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 94.32 _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 87.24 1 1 A LEU 2 2 90.40 1 2 A VAL 3 2 94.18 1 3 A THR 4 2 93.90 1 4 A SER 5 2 94.97 1 5 A LEU 6 2 94.16 1 6 A ILE 7 2 95.22 1 7 A ALA 8 2 96.68 1 8 A LEU 9 2 95.01 1 9 A LEU 10 2 95.28 1 10 A PRO 11 2 97.06 1 11 A ALA 12 2 97.60 1 12 A ILE 13 2 95.74 1 13 A ALA 14 2 97.56 1 14 A ALA 15 2 96.45 1 15 A ALA 16 2 91.55 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 LEU . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n THR . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ILE . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n PRO . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n ILE . 13 A 13 A 14 1 n ALA . 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 ? 6.071 5.939 11.113 1.00 91.20 1 A 1 ATOM 2 C CA . MET A 1 1 ? 6.086 5.788 9.642 1.00 92.12 1 A 1 ATOM 3 C C . MET A 1 1 ? 5.219 4.602 9.216 1.00 93.04 1 A 1 ATOM 4 O O . MET A 1 1 ? 5.195 4.215 8.052 1.00 91.68 1 A 1 ATOM 5 C CB . MET A 1 1 ? 7.520 5.558 9.157 1.00 88.52 1 A 1 ATOM 6 C CG . MET A 1 1 ? 8.316 6.870 9.206 1.00 84.86 1 A 1 ATOM 7 S SD . MET A 1 1 ? 8.678 7.367 10.888 1.00 82.80 1 A 1 ATOM 8 C CE . MET A 1 1 ? 9.583 8.872 10.566 1.00 73.71 1 A 1 ATOM 9 N N . LEU A 1 2 ? 4.506 4.043 10.162 1.00 92.00 2 A 1 ATOM 10 C CA . LEU A 1 2 ? 3.621 2.909 9.870 1.00 93.68 2 A 1 ATOM 11 C C . LEU A 1 2 ? 2.514 3.340 8.913 1.00 95.22 2 A 1 ATOM 12 O O . LEU A 1 2 ? 2.044 2.552 8.100 1.00 94.22 2 A 1 ATOM 13 C CB . LEU A 1 2 ? 3.013 2.392 11.180 1.00 91.86 2 A 1 ATOM 14 C CG . LEU A 1 2 ? 4.052 1.707 12.075 1.00 87.90 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? 3.430 1.378 13.428 1.00 85.17 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? 4.559 0.422 11.414 1.00 83.17 2 A 1 ATOM 17 N N . VAL A 1 3 ? 2.107 4.601 9.014 1.00 95.11 3 A 1 ATOM 18 C CA . VAL A 1 3 ? 1.057 5.129 8.134 1.00 95.72 3 A 1 ATOM 19 C C . VAL A 1 3 ? 1.486 5.012 6.677 1.00 96.44 3 A 1 ATOM 20 O O . VAL A 1 3 ? 0.701 4.620 5.815 1.00 95.92 3 A 1 ATOM 21 C CB . VAL A 1 3 ? 0.768 6.593 8.478 1.00 94.39 3 A 1 ATOM 22 C CG1 . VAL A 1 3 ? -0.293 7.145 7.541 1.00 90.92 3 A 1 ATOM 23 C CG2 . VAL A 1 3 ? 0.305 6.702 9.929 1.00 90.78 3 A 1 ATOM 24 N N . THR A 1 4 ? 2.723 5.371 6.416 1.00 94.80 4 A 1 ATOM 25 C CA . THR A 1 4 ? 3.251 5.307 5.046 1.00 95.34 4 A 1 ATOM 26 C C . THR A 1 4 ? 3.220 3.868 4.537 1.00 95.82 4 A 1 ATOM 27 O O . THR A 1 4 ? 2.868 3.609 3.388 1.00 95.15 4 A 1 ATOM 28 C CB . THR A 1 4 ? 4.691 5.824 5.010 1.00 94.30 4 A 1 ATOM 29 O OG1 . THR A 1 4 ? 4.727 7.150 5.540 1.00 91.22 4 A 1 ATOM 30 C CG2 . THR A 1 4 ? 5.209 5.845 3.577 1.00 90.67 4 A 1 ATOM 31 N N . SER A 1 5 ? 3.576 2.942 5.390 1.00 96.13 5 A 1 ATOM 32 C CA . SER A 1 5 ? 3.585 1.524 5.022 1.00 96.14 5 A 1 ATOM 33 C C . SER A 1 5 ? 2.169 1.054 4.697 1.00 96.58 5 A 1 ATOM 34 O O . SER A 1 5 ? 1.955 0.318 3.739 1.00 95.48 5 A 1 ATOM 35 C CB . SER A 1 5 ? 4.151 0.698 6.176 1.00 95.14 5 A 1 ATOM 36 O OG . SER A 1 5 ? 4.231 -0.652 5.788 1.00 90.36 5 A 1 ATOM 37 N N . LEU A 1 6 ? 1.204 1.511 5.482 1.00 96.18 6 A 1 ATOM 38 C CA . LEU A 1 6 ? -0.196 1.127 5.263 1.00 96.32 6 A 1 ATOM 39 C C . LEU A 1 6 ? -0.669 1.615 3.900 1.00 97.07 6 A 1 ATOM 40 O O . LEU A 1 6 ? -1.429 0.933 3.220 1.00 97.03 6 A 1 ATOM 41 C CB . LEU A 1 6 ? -1.054 1.751 6.362 1.00 95.88 6 A 1 ATOM 42 C CG . LEU A 1 6 ? -0.799 1.088 7.716 1.00 91.69 6 A 1 ATOM 43 C CD1 . LEU A 1 6 ? -1.449 1.898 8.828 1.00 89.66 6 A 1 ATOM 44 C CD2 . LEU A 1 6 ? -1.373 -0.334 7.712 1.00 89.46 6 A 1 ATOM 45 N N . ILE A 1 7 ? -0.224 2.788 3.512 1.00 96.92 7 A 1 ATOM 46 C CA . ILE A 1 7 ? -0.607 3.359 2.218 1.00 96.84 7 A 1 ATOM 47 C C . ILE A 1 7 ? -0.101 2.464 1.091 1.00 97.19 7 A 1 ATOM 48 O O . ILE A 1 7 ? -0.771 2.292 0.072 1.00 97.00 7 A 1 ATOM 49 C CB . ILE A 1 7 ? -0.022 4.771 2.075 1.00 96.40 7 A 1 ATOM 50 C CG1 . ILE A 1 7 ? -0.654 5.697 3.126 1.00 94.36 7 A 1 ATOM 51 C CG2 . ILE A 1 7 ? -0.325 5.313 0.669 1.00 93.55 7 A 1 ATOM 52 C CD1 . ILE A 1 7 ? 0.092 7.024 3.233 1.00 89.50 7 A 1 ATOM 53 N N . ALA A 1 8 ? 1.082 1.915 1.269 1.00 96.90 8 A 1 ATOM 54 C CA . ALA A 1 8 ? 1.672 1.044 0.249 1.00 96.80 8 A 1 ATOM 55 C C . ALA A 1 8 ? 0.902 -0.272 0.165 1.00 97.22 8 A 1 ATOM 56 O O . ALA A 1 8 ? 0.853 -0.908 -0.889 1.00 96.25 8 A 1 ATOM 57 C CB . ALA A 1 8 ? 3.133 0.780 0.597 1.00 96.23 8 A 1 ATOM 58 N N . LEU A 1 9 ? 0.290 -0.676 1.265 1.00 96.13 9 A 1 ATOM 59 C CA . LEU A 1 9 ? -0.468 -1.929 1.303 1.00 96.05 9 A 1 ATOM 60 C C . LEU A 1 9 ? -1.813 -1.770 0.602 1.00 96.84 9 A 1 ATOM 61 O O . LEU A 1 9 ? -2.368 -2.736 0.089 1.00 96.29 9 A 1 ATOM 62 C CB . LEU A 1 9 ? -0.691 -2.355 2.756 1.00 95.57 9 A 1 ATOM 63 C CG . LEU A 1 9 ? 0.473 -3.182 3.301 1.00 94.15 9 A 1 ATOM 64 C CD1 . LEU A 1 9 ? 1.634 -2.275 3.685 1.00 92.75 9 A 1 ATOM 65 C CD2 . LEU A 1 9 ? 0.025 -3.979 4.527 1.00 92.32 9 A 1 ATOM 66 N N . LEU A 1 10 ? -2.327 -0.549 0.584 1.00 96.03 10 A 1 ATOM 67 C CA . LEU A 1 10 ? -3.616 -0.279 -0.058 1.00 96.51 10 A 1 ATOM 68 C C . LEU A 1 10 ? -3.609 -0.727 -1.523 1.00 97.32 10 A 1 ATOM 69 O O . LEU A 1 10 ? -4.508 -1.454 -1.952 1.00 97.19 10 A 1 ATOM 70 C CB . LEU A 1 10 ? -3.920 1.219 0.041 1.00 95.89 10 A 1 ATOM 71 C CG . LEU A 1 10 ? -5.275 1.567 -0.555 1.00 94.63 10 A 1 ATOM 72 C CD1 . LEU A 1 10 ? -6.386 0.853 0.207 1.00 92.72 10 A 1 ATOM 73 C CD2 . LEU A 1 10 ? -5.489 3.074 -0.495 1.00 91.98 10 A 1 ATOM 74 N N . PRO A 1 11 ? -2.629 -0.287 -2.311 1.00 97.48 11 A 1 ATOM 75 C CA . PRO A 1 11 ? -2.564 -0.670 -3.727 1.00 97.38 11 A 1 ATOM 76 C C . PRO A 1 11 ? -2.302 -2.159 -3.889 1.00 97.75 11 A 1 ATOM 77 O O . PRO A 1 11 ? -2.759 -2.775 -4.851 1.00 97.33 11 A 1 ATOM 78 C CB . PRO A 1 11 ? -1.388 0.151 -4.272 1.00 96.56 11 A 1 ATOM 79 C CG . PRO A 1 11 ? -0.550 0.438 -3.069 1.00 95.93 11 A 1 ATOM 80 C CD . PRO A 1 11 ? -1.533 0.592 -1.927 1.00 97.00 11 A 1 ATOM 81 N N . ALA A 1 12 ? -1.574 -2.734 -2.962 1.00 97.61 12 A 1 ATOM 82 C CA . ALA A 1 12 ? -1.257 -4.163 -3.021 1.00 97.74 12 A 1 ATOM 83 C C . ALA A 1 12 ? -2.537 -4.987 -2.938 1.00 98.03 12 A 1 ATOM 84 O O . ALA A 1 12 ? -2.682 -6.002 -3.615 1.00 97.37 12 A 1 ATOM 85 C CB . ALA A 1 12 ? -0.320 -4.521 -1.875 1.00 97.25 12 A 1 ATOM 86 N N . ILE A 1 13 ? -3.473 -4.548 -2.118 1.00 97.73 13 A 1 ATOM 87 C CA . ILE A 1 13 ? -4.744 -5.254 -1.962 1.00 97.27 13 A 1 ATOM 88 C C . ILE A 1 13 ? -5.571 -5.137 -3.233 1.00 97.41 13 A 1 ATOM 89 O O . ILE A 1 13 ? -6.232 -6.092 -3.643 1.00 97.01 13 A 1 ATOM 90 C CB . ILE A 1 13 ? -5.525 -4.669 -0.780 1.00 96.61 13 A 1 ATOM 91 C CG1 . ILE A 1 13 ? -4.735 -4.901 0.513 1.00 94.55 13 A 1 ATOM 92 C CG2 . ILE A 1 13 ? -6.895 -5.346 -0.680 1.00 93.93 13 A 1 ATOM 93 C CD1 . ILE A 1 13 ? -5.289 -4.075 1.665 1.00 91.39 13 A 1 ATOM 94 N N . ALA A 1 14 ? -5.549 -3.963 -3.842 1.00 97.75 14 A 1 ATOM 95 C CA . ALA A 1 14 ? -6.304 -3.731 -5.075 1.00 97.71 14 A 1 ATOM 96 C C . ALA A 1 14 ? -5.789 -4.629 -6.190 1.00 97.81 14 A 1 ATOM 97 O O . ALA A 1 14 ? -6.565 -5.129 -7.002 1.00 97.39 14 A 1 ATOM 98 C CB . ALA A 1 14 ? -6.169 -2.273 -5.483 1.00 97.14 14 A 1 ATOM 99 N N . ALA A 1 15 ? -4.481 -4.819 -6.247 1.00 97.42 15 A 1 ATOM 100 C CA . ALA A 1 15 ? -3.870 -5.657 -7.280 1.00 96.77 15 A 1 ATOM 101 C C . ALA A 1 15 ? -4.248 -7.113 -7.068 1.00 96.85 15 A 1 ATOM 102 O O . ALA A 1 15 ? -4.602 -7.817 -8.015 1.00 95.74 15 A 1 ATOM 103 C CB . ALA A 1 15 ? -2.353 -5.495 -7.235 1.00 95.47 15 A 1 ATOM 104 N N . ALA A 1 16 ? -4.168 -7.572 -5.802 1.00 95.66 16 A 1 ATOM 105 C CA . ALA A 1 16 ? -4.493 -8.961 -5.457 1.00 94.44 16 A 1 ATOM 106 C C . ALA A 1 16 ? -3.714 -9.945 -6.331 1.00 93.07 16 A 1 ATOM 107 O O . ALA A 1 16 ? -2.990 -9.504 -7.228 1.00 90.58 16 A 1 ATOM 108 C CB . ALA A 1 16 ? -5.996 -9.170 -5.640 1.00 91.47 16 A 1 ATOM 109 O OXT . ALA A 1 16 ? -3.827 -11.165 -6.080 1.00 84.08 16 A 1 #