# 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_spkb22752 # _entry.id spkb22752 # 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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[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 LEU 3 1 n SER 4 1 n LEU 5 1 n LEU 6 1 n ALA 7 1 n ILE 8 1 n ALA 9 1 n ALA 10 1 n ILE 11 1 n ALA 12 1 n PRO 13 1 n PHE 14 1 n VAL 15 1 n SER 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 @ 2025-07-08 12:04:11)" _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 93.14 _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 84.77 1 1 A LYS 2 2 88.53 1 2 A LEU 3 2 91.30 1 3 A SER 4 2 94.65 1 4 A LEU 5 2 94.07 1 5 A LEU 6 2 94.53 1 6 A ALA 7 2 96.81 1 7 A ILE 8 2 95.54 1 8 A ALA 9 2 97.15 1 9 A ALA 10 2 96.96 1 10 A ILE 11 2 94.35 1 11 A ALA 12 2 96.56 1 12 A PRO 13 2 96.26 1 13 A PHE 14 2 94.04 1 14 A VAL 15 2 94.28 1 15 A SER 16 2 91.50 1 16 A ALA 17 2 86.85 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 LEU . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n PRO . 13 A 13 A 14 1 n PHE . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n SER . 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 ? -12.939 -3.609 6.413 1.00 89.96 1 A 1 ATOM 2 C CA . MET A 1 1 ? -11.798 -2.701 6.173 1.00 91.26 1 A 1 ATOM 3 C C . MET A 1 1 ? -10.675 -3.420 5.436 1.00 92.38 1 A 1 ATOM 4 O O . MET A 1 1 ? -10.405 -4.583 5.695 1.00 89.99 1 A 1 ATOM 5 C CB . MET A 1 1 ? -11.261 -2.194 7.509 1.00 85.95 1 A 1 ATOM 6 C CG . MET A 1 1 ? -12.252 -1.270 8.190 1.00 82.35 1 A 1 ATOM 7 S SD . MET A 1 1 ? -11.650 -0.726 9.787 1.00 78.53 1 A 1 ATOM 8 C CE . MET A 1 1 ? -12.916 0.460 10.196 1.00 67.74 1 A 1 ATOM 9 N N . LYS A 1 2 ? -10.029 -2.716 4.519 1.00 93.26 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -8.942 -3.317 3.738 1.00 94.77 2 A 1 ATOM 11 C C . LYS A 1 2 ? -7.749 -2.362 3.670 1.00 95.59 2 A 1 ATOM 12 O O . LYS A 1 2 ? -7.826 -1.316 3.036 1.00 95.14 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -9.460 -3.612 2.333 1.00 92.64 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -8.425 -4.336 1.487 1.00 87.41 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -8.360 -5.811 1.858 1.00 85.27 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -7.459 -6.557 0.896 1.00 79.06 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -7.523 -8.022 1.123 1.00 73.67 2 A 1 ATOM 18 N N . LEU A 1 3 ? -6.639 -2.713 4.302 1.00 93.21 3 A 1 ATOM 19 C CA . LEU A 1 3 ? -5.434 -1.872 4.297 1.00 94.23 3 A 1 ATOM 20 C C . LEU A 1 3 ? -4.217 -2.684 3.864 1.00 95.59 3 A 1 ATOM 21 O O . LEU A 1 3 ? -3.124 -2.522 4.399 1.00 94.15 3 A 1 ATOM 22 C CB . LEU A 1 3 ? -5.213 -1.311 5.706 1.00 93.11 3 A 1 ATOM 23 C CG . LEU A 1 3 ? -6.421 -0.566 6.257 1.00 89.00 3 A 1 ATOM 24 C CD1 . LEU A 1 3 ? -6.182 -0.239 7.726 1.00 86.61 3 A 1 ATOM 25 C CD2 . LEU A 1 3 ? -6.650 0.719 5.470 1.00 84.49 3 A 1 ATOM 26 N N . SER A 1 4 ? -4.420 -3.548 2.909 1.00 95.45 4 A 1 ATOM 27 C CA . SER A 1 4 ? -3.341 -4.417 2.435 1.00 95.88 4 A 1 ATOM 28 C C . SER A 1 4 ? -2.641 -3.832 1.210 1.00 96.58 4 A 1 ATOM 29 O O . SER A 1 4 ? -1.552 -4.254 0.846 1.00 96.39 4 A 1 ATOM 30 C CB . SER A 1 4 ? -3.918 -5.795 2.098 1.00 95.21 4 A 1 ATOM 31 O OG . SER A 1 4 ? -2.905 -6.654 1.642 1.00 88.39 4 A 1 ATOM 32 N N . LEU A 1 5 ? -3.242 -2.859 0.576 1.00 95.86 5 A 1 ATOM 33 C CA . LEU A 1 5 ? -2.662 -2.256 -0.632 1.00 96.38 5 A 1 ATOM 34 C C . LEU A 1 5 ? -2.814 -0.738 -0.641 1.00 97.03 5 A 1 ATOM 35 O O . LEU A 1 5 ? -1.906 -0.020 -1.046 1.00 96.58 5 A 1 ATOM 36 C CB . LEU A 1 5 ? -3.363 -2.845 -1.860 1.00 96.11 5 A 1 ATOM 37 C CG . LEU A 1 5 ? -3.188 -4.366 -1.969 1.00 91.78 5 A 1 ATOM 38 C CD1 . LEU A 1 5 ? -4.137 -4.916 -3.023 1.00 89.80 5 A 1 ATOM 39 C CD2 . LEU A 1 5 ? -1.751 -4.711 -2.340 1.00 89.05 5 A 1 ATOM 40 N N . LEU A 1 6 ? -3.953 -0.249 -0.211 1.00 97.14 6 A 1 ATOM 41 C CA . LEU A 1 6 ? -4.209 1.191 -0.198 1.00 97.03 6 A 1 ATOM 42 C C . LEU A 1 6 ? -3.352 1.896 0.850 1.00 97.45 6 A 1 ATOM 43 O O . LEU A 1 6 ? -2.612 2.822 0.538 1.00 97.21 6 A 1 ATOM 44 C CB . LEU A 1 6 ? -5.692 1.461 0.074 1.00 96.63 6 A 1 ATOM 45 C CG . LEU A 1 6 ? -6.585 1.212 -1.143 1.00 91.42 6 A 1 ATOM 46 C CD1 . LEU A 1 6 ? -6.624 -0.276 -1.477 1.00 89.74 6 A 1 ATOM 47 C CD2 . LEU A 1 6 ? -7.995 1.714 -0.868 1.00 89.65 6 A 1 ATOM 48 N N . ALA A 1 7 ? -3.447 1.468 2.095 1.00 96.63 7 A 1 ATOM 49 C CA . ALA A 1 7 ? -2.683 2.083 3.184 1.00 96.81 7 A 1 ATOM 50 C C . ALA A 1 7 ? -1.176 1.921 2.975 1.00 97.38 7 A 1 ATOM 51 O O . ALA A 1 7 ? -0.409 2.864 3.140 1.00 96.94 7 A 1 ATOM 52 C CB . ALA A 1 7 ? -3.106 1.455 4.505 1.00 96.27 7 A 1 ATOM 53 N N . ILE A 1 8 ? -0.746 0.739 2.609 1.00 96.99 8 A 1 ATOM 54 C CA . ILE A 1 8 ? 0.678 0.466 2.396 1.00 96.89 8 A 1 ATOM 55 C C . ILE A 1 8 ? 1.187 1.124 1.116 1.00 97.27 8 A 1 ATOM 56 O O . ILE A 1 8 ? 2.271 1.706 1.090 1.00 96.90 8 A 1 ATOM 57 C CB . ILE A 1 8 ? 0.913 -1.051 2.319 1.00 96.54 8 A 1 ATOM 58 C CG1 . ILE A 1 8 ? 0.468 -1.710 3.627 1.00 94.71 8 A 1 ATOM 59 C CG2 . ILE A 1 8 ? 2.399 -1.327 2.071 1.00 94.29 8 A 1 ATOM 60 C CD1 . ILE A 1 8 ? 0.420 -3.225 3.525 1.00 90.76 8 A 1 ATOM 61 N N . ALA A 1 9 ? 0.422 1.019 0.064 1.00 97.40 9 A 1 ATOM 62 C CA . ALA A 1 9 ? 0.812 1.606 -1.218 1.00 97.19 9 A 1 ATOM 63 C C . ALA A 1 9 ? 0.972 3.120 -1.104 1.00 97.48 9 A 1 ATOM 64 O O . ALA A 1 9 ? 1.682 3.737 -1.895 1.00 96.89 9 A 1 ATOM 65 C CB . ALA A 1 9 ? -0.244 1.271 -2.269 1.00 96.80 9 A 1 ATOM 66 N N . ALA A 1 10 ? 0.324 3.726 -0.141 1.00 97.31 10 A 1 ATOM 67 C CA . ALA A 1 10 ? 0.391 5.174 0.052 1.00 97.12 10 A 1 ATOM 68 C C . ALA A 1 10 ? 1.644 5.569 0.831 1.00 97.48 10 A 1 ATOM 69 O O . ALA A 1 10 ? 2.126 6.692 0.720 1.00 96.59 10 A 1 ATOM 70 C CB . ALA A 1 10 ? -0.860 5.643 0.789 1.00 96.29 10 A 1 ATOM 71 N N . ILE A 1 11 ? 2.188 4.664 1.611 1.00 96.79 11 A 1 ATOM 72 C CA . ILE A 1 11 ? 3.382 4.933 2.416 1.00 96.61 11 A 1 ATOM 73 C C . ILE A 1 11 ? 4.651 4.471 1.707 1.00 97.03 11 A 1 ATOM 74 O O . ILE A 1 11 ? 5.709 5.087 1.832 1.00 96.22 11 A 1 ATOM 75 C CB . ILE A 1 11 ? 3.270 4.221 3.770 1.00 95.88 11 A 1 ATOM 76 C CG1 . ILE A 1 11 ? 2.053 4.740 4.527 1.00 91.98 11 A 1 ATOM 77 C CG2 . ILE A 1 11 ? 4.537 4.467 4.589 1.00 91.86 11 A 1 ATOM 78 C CD1 . ILE A 1 11 ? 1.702 3.878 5.719 1.00 88.40 11 A 1 ATOM 79 N N . ALA A 1 12 ? 4.548 3.399 0.952 1.00 96.94 12 A 1 ATOM 80 C CA . ALA A 1 12 ? 5.690 2.856 0.217 1.00 96.78 12 A 1 ATOM 81 C C . ALA A 1 12 ? 6.454 3.954 -0.528 1.00 97.07 12 A 1 ATOM 82 O O . ALA A 1 12 ? 7.670 4.071 -0.391 1.00 96.11 12 A 1 ATOM 83 C CB . ALA A 1 12 ? 5.204 1.786 -0.755 1.00 95.90 12 A 1 ATOM 84 N N . PRO A 1 13 ? 5.775 4.764 -1.332 1.00 97.35 13 A 1 ATOM 85 C CA . PRO A 1 13 ? 6.429 5.846 -2.082 1.00 96.78 13 A 1 ATOM 86 C C . PRO A 1 13 ? 6.973 6.947 -1.173 1.00 97.09 13 A 1 ATOM 87 O O . PRO A 1 13 ? 7.841 7.719 -1.572 1.00 96.03 13 A 1 ATOM 88 C CB . PRO A 1 13 ? 5.307 6.377 -2.988 1.00 95.52 13 A 1 ATOM 89 C CG . PRO A 1 13 ? 4.051 6.011 -2.268 1.00 94.40 13 A 1 ATOM 90 C CD . PRO A 1 13 ? 4.347 4.687 -1.599 1.00 96.67 13 A 1 ATOM 91 N N . PHE A 1 14 ? 6.491 7.032 0.038 1.00 96.80 14 A 1 ATOM 92 C CA . PHE A 1 14 ? 6.943 8.053 0.985 1.00 96.82 14 A 1 ATOM 93 C C . PHE A 1 14 ? 8.287 7.677 1.597 1.00 97.21 14 A 1 ATOM 94 O O . PHE A 1 14 ? 9.131 8.538 1.834 1.00 95.93 14 A 1 ATOM 95 C CB . PHE A 1 14 ? 5.900 8.218 2.094 1.00 96.16 14 A 1 ATOM 96 C CG . PHE A 1 14 ? 5.021 9.415 1.853 1.00 93.91 14 A 1 ATOM 97 C CD1 . PHE A 1 14 ? 5.513 10.692 2.071 1.00 91.78 14 A 1 ATOM 98 C CD2 . PHE A 1 14 ? 3.716 9.256 1.405 1.00 92.48 14 A 1 ATOM 99 C CE1 . PHE A 1 14 ? 4.710 11.806 1.848 1.00 91.42 14 A 1 ATOM 100 C CE2 . PHE A 1 14 ? 2.907 10.367 1.181 1.00 90.75 14 A 1 ATOM 101 C CZ . PHE A 1 14 ? 3.406 11.642 1.403 1.00 91.15 14 A 1 ATOM 102 N N . VAL A 1 15 ? 8.503 6.410 1.842 1.00 96.34 15 A 1 ATOM 103 C CA . VAL A 1 15 ? 9.763 5.940 2.429 1.00 95.96 15 A 1 ATOM 104 C C . VAL A 1 15 ? 10.897 6.034 1.414 1.00 96.06 15 A 1 ATOM 105 O O . VAL A 1 15 ? 12.054 5.780 1.735 1.00 94.66 15 A 1 ATOM 106 C CB . VAL A 1 15 ? 9.623 4.484 2.898 1.00 94.76 15 A 1 ATOM 107 C CG1 . VAL A 1 15 ? 8.571 4.380 3.983 1.00 90.43 15 A 1 ATOM 108 C CG2 . VAL A 1 15 ? 9.258 3.591 1.720 1.00 91.73 15 A 1 ATOM 109 N N . SER A 1 16 ? 10.583 6.400 0.194 1.00 95.23 16 A 1 ATOM 110 C CA . SER A 1 16 ? 11.583 6.529 -0.872 1.00 94.38 16 A 1 ATOM 111 C C . SER A 1 16 ? 12.606 7.617 -0.537 1.00 93.58 16 A 1 ATOM 112 O O . SER A 1 16 ? 13.632 7.749 -1.201 1.00 90.67 16 A 1 ATOM 113 C CB . SER A 1 16 ? 10.887 6.872 -2.186 1.00 92.49 16 A 1 ATOM 114 O OG . SER A 1 16 ? 11.826 6.972 -3.232 1.00 82.63 16 A 1 ATOM 115 N N . ALA A 1 17 ? 12.354 8.406 0.489 1.00 93.05 17 A 1 ATOM 116 C CA . ALA A 1 17 ? 13.252 9.482 0.903 1.00 90.59 17 A 1 ATOM 117 C C . ALA A 1 17 ? 14.626 8.938 1.309 1.00 88.26 17 A 1 ATOM 118 O O . ALA A 1 17 ? 14.847 7.719 1.221 1.00 84.34 17 A 1 ATOM 119 C CB . ALA A 1 17 ? 12.605 10.238 2.062 1.00 86.53 17 A 1 ATOM 120 O OXT . ALA A 1 17 ? 15.491 9.740 1.722 1.00 78.31 17 A 1 #