# 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_spkb10747 # _entry.id spkb10747 # 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 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" "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" "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 LEU 2 1 n THR 3 1 n PHE 4 1 n PHE 5 1 n ALA 6 1 n ALA 7 1 n PHE 8 1 n LEU 9 1 n ALA 10 1 n ALA 11 1 n PRO 12 1 n LEU 13 1 n ALA 14 1 n LEU 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 @ 2025-07-10 00:45:50)" _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 92.09 _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 86.98 1 1 A LEU 2 2 90.29 1 2 A THR 3 2 92.14 1 3 A PHE 4 2 92.15 1 4 A PHE 5 2 91.37 1 5 A ALA 6 2 95.00 1 6 A ALA 7 2 95.27 1 7 A PHE 8 2 91.85 1 8 A LEU 9 2 92.53 1 9 A ALA 10 2 94.37 1 10 A ALA 11 2 94.61 1 11 A PRO 12 2 95.56 1 12 A LEU 13 2 92.41 1 13 A ALA 14 2 94.52 1 14 A LEU 15 2 91.49 1 15 A ALA 16 2 87.62 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 THR . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n PHE . 5 A 5 A 6 1 n ALA . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n PHE . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ALA . 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 LEU . 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 ? 5.589 10.008 -0.605 1.00 90.75 1 A 1 ATOM 2 C CA . MET A 1 1 ? 4.337 9.276 -0.832 1.00 91.72 1 A 1 ATOM 3 C C . MET A 1 1 ? 4.594 7.787 -1.076 1.00 93.03 1 A 1 ATOM 4 O O . MET A 1 1 ? 3.701 7.046 -1.473 1.00 92.19 1 A 1 ATOM 5 C CB . MET A 1 1 ? 3.597 9.858 -2.038 1.00 87.03 1 A 1 ATOM 6 C CG . MET A 1 1 ? 3.142 11.285 -1.808 1.00 83.64 1 A 1 ATOM 7 S SD . MET A 1 1 ? 2.267 11.954 -3.233 1.00 82.75 1 A 1 ATOM 8 C CE . MET A 1 1 ? 1.836 13.559 -2.600 1.00 74.73 1 A 1 ATOM 9 N N . LEU A 1 2 ? 5.802 7.361 -0.828 1.00 89.42 2 A 1 ATOM 10 C CA . LEU A 1 2 ? 6.177 5.965 -1.026 1.00 92.60 2 A 1 ATOM 11 C C . LEU A 1 2 ? 5.690 5.106 0.137 1.00 94.63 2 A 1 ATOM 12 O O . LEU A 1 2 ? 5.203 3.994 -0.052 1.00 93.46 2 A 1 ATOM 13 C CB . LEU A 1 2 ? 7.700 5.859 -1.182 1.00 91.35 2 A 1 ATOM 14 C CG . LEU A 1 2 ? 8.167 4.639 -1.969 1.00 88.72 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? 9.639 4.787 -2.326 1.00 86.83 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? 7.943 3.353 -1.204 1.00 85.29 2 A 1 ATOM 17 N N . THR A 1 3 ? 5.809 5.631 1.342 1.00 92.41 3 A 1 ATOM 18 C CA . THR A 1 3 ? 5.384 4.914 2.544 1.00 94.02 3 A 1 ATOM 19 C C . THR A 1 3 ? 3.876 4.670 2.533 1.00 95.07 3 A 1 ATOM 20 O O . THR A 1 3 ? 3.407 3.596 2.898 1.00 94.18 3 A 1 ATOM 21 C CB . THR A 1 3 ? 5.752 5.697 3.809 1.00 92.81 3 A 1 ATOM 22 O OG1 . THR A 1 3 ? 7.128 6.064 3.775 1.00 88.93 3 A 1 ATOM 23 C CG2 . THR A 1 3 ? 5.483 4.861 5.047 1.00 87.55 3 A 1 ATOM 24 N N . PHE A 1 4 ? 3.114 5.660 2.105 1.00 94.51 4 A 1 ATOM 25 C CA . PHE A 1 4 ? 1.662 5.556 2.045 1.00 94.73 4 A 1 ATOM 26 C C . PHE A 1 4 ? 1.226 4.544 0.994 1.00 95.72 4 A 1 ATOM 27 O O . PHE A 1 4 ? 0.333 3.733 1.229 1.00 95.27 4 A 1 ATOM 28 C CB . PHE A 1 4 ? 1.052 6.921 1.728 1.00 94.17 4 A 1 ATOM 29 C CG . PHE A 1 4 ? -0.440 6.863 1.563 1.00 92.12 4 A 1 ATOM 30 C CD1 . PHE A 1 4 ? -1.261 6.746 2.671 1.00 90.01 4 A 1 ATOM 31 C CD2 . PHE A 1 4 ? -1.015 6.919 0.309 1.00 90.18 4 A 1 ATOM 32 C CE1 . PHE A 1 4 ? -2.639 6.684 2.534 1.00 89.39 4 A 1 ATOM 33 C CE2 . PHE A 1 4 ? -2.395 6.852 0.159 1.00 88.59 4 A 1 ATOM 34 C CZ . PHE A 1 4 ? -3.210 6.736 1.274 1.00 88.98 4 A 1 ATOM 35 N N . PHE A 1 5 ? 1.849 4.583 -0.164 1.00 94.03 5 A 1 ATOM 36 C CA . PHE A 1 5 ? 1.516 3.677 -1.256 1.00 93.57 5 A 1 ATOM 37 C C . PHE A 1 5 ? 1.899 2.241 -0.919 1.00 94.39 5 A 1 ATOM 38 O O . PHE A 1 5 ? 1.155 1.304 -1.200 1.00 94.24 5 A 1 ATOM 39 C CB . PHE A 1 5 ? 2.230 4.119 -2.528 1.00 93.11 5 A 1 ATOM 40 C CG . PHE A 1 5 ? 1.792 3.337 -3.731 1.00 91.67 5 A 1 ATOM 41 C CD1 . PHE A 1 5 ? 0.512 3.485 -4.235 1.00 89.10 5 A 1 ATOM 42 C CD2 . PHE A 1 5 ? 2.663 2.461 -4.361 1.00 89.71 5 A 1 ATOM 43 C CE1 . PHE A 1 5 ? 0.099 2.767 -5.345 1.00 88.53 5 A 1 ATOM 44 C CE2 . PHE A 1 5 ? 2.252 1.739 -5.471 1.00 88.33 5 A 1 ATOM 45 C CZ . PHE A 1 5 ? 0.969 1.888 -5.967 1.00 88.38 5 A 1 ATOM 46 N N . ALA A 1 6 ? 3.059 2.063 -0.323 1.00 95.04 6 A 1 ATOM 47 C CA . ALA A 1 6 ? 3.541 0.740 0.054 1.00 95.02 6 A 1 ATOM 48 C C . ALA A 1 6 ? 2.666 0.118 1.135 1.00 95.74 6 A 1 ATOM 49 O O . ALA A 1 6 ? 2.372 -1.075 1.099 1.00 94.95 6 A 1 ATOM 50 C CB . ALA A 1 6 ? 4.978 0.836 0.549 1.00 94.24 6 A 1 ATOM 51 N N . ALA A 1 7 ? 2.249 0.918 2.098 1.00 95.81 7 A 1 ATOM 52 C CA . ALA A 1 7 ? 1.404 0.445 3.187 1.00 95.48 7 A 1 ATOM 53 C C . ALA A 1 7 ? -0.004 0.128 2.694 1.00 95.68 7 A 1 ATOM 54 O O . ALA A 1 7 ? -0.653 -0.790 3.191 1.00 94.30 7 A 1 ATOM 55 C CB . ALA A 1 7 ? 1.346 1.489 4.294 1.00 95.08 7 A 1 ATOM 56 N N . PHE A 1 8 ? -0.473 0.875 1.716 1.00 94.47 8 A 1 ATOM 57 C CA . PHE A 1 8 ? -1.803 0.680 1.151 1.00 93.45 8 A 1 ATOM 58 C C . PHE A 1 8 ? -1.888 -0.632 0.386 1.00 94.19 8 A 1 ATOM 59 O O . PHE A 1 8 ? -2.937 -1.275 0.345 1.00 93.45 8 A 1 ATOM 60 C CB . PHE A 1 8 ? -2.156 1.843 0.227 1.00 92.96 8 A 1 ATOM 61 C CG . PHE A 1 8 ? -3.516 1.692 -0.402 1.00 92.08 8 A 1 ATOM 62 C CD1 . PHE A 1 8 ? -4.654 1.762 0.377 1.00 90.45 8 A 1 ATOM 63 C CD2 . PHE A 1 8 ? -3.647 1.478 -1.764 1.00 90.72 8 A 1 ATOM 64 C CE1 . PHE A 1 8 ? -5.910 1.621 -0.188 1.00 89.64 8 A 1 ATOM 65 C CE2 . PHE A 1 8 ? -4.902 1.333 -2.338 1.00 89.40 8 A 1 ATOM 66 C CZ . PHE A 1 8 ? -6.037 1.404 -1.551 1.00 89.53 8 A 1 ATOM 67 N N . LEU A 1 9 ? -0.799 -1.039 -0.212 1.00 94.43 9 A 1 ATOM 68 C CA . LEU A 1 9 ? -0.755 -2.280 -0.977 1.00 94.31 9 A 1 ATOM 69 C C . LEU A 1 9 ? -0.425 -3.476 -0.096 1.00 95.22 9 A 1 ATOM 70 O O . LEU A 1 9 ? -0.583 -4.622 -0.509 1.00 94.88 9 A 1 ATOM 71 C CB . LEU A 1 9 ? 0.290 -2.169 -2.087 1.00 93.43 9 A 1 ATOM 72 C CG . LEU A 1 9 ? -0.074 -1.205 -3.206 1.00 90.41 9 A 1 ATOM 73 C CD1 . LEU A 1 9 ? 1.085 -1.091 -4.185 1.00 89.22 9 A 1 ATOM 74 C CD2 . LEU A 1 9 ? -1.330 -1.657 -3.926 1.00 88.32 9 A 1 ATOM 75 N N . ALA A 1 10 ? 0.022 -3.224 1.112 1.00 94.59 10 A 1 ATOM 76 C CA . ALA A 1 10 ? 0.391 -4.284 2.040 1.00 94.36 10 A 1 ATOM 77 C C . ALA A 1 10 ? -0.810 -5.141 2.420 1.00 95.55 10 A 1 ATOM 78 O O . ALA A 1 10 ? -0.694 -6.359 2.556 1.00 94.20 10 A 1 ATOM 79 C CB . ALA A 1 10 ? 1.015 -3.682 3.294 1.00 93.16 10 A 1 ATOM 80 N N . ALA A 1 11 ? -1.974 -4.513 2.593 1.00 94.93 11 A 1 ATOM 81 C CA . ALA A 1 11 ? -3.192 -5.232 2.958 1.00 94.64 11 A 1 ATOM 82 C C . ALA A 1 11 ? -3.838 -5.934 1.767 1.00 95.72 11 A 1 ATOM 83 O O . ALA A 1 11 ? -4.027 -7.152 1.791 1.00 94.23 11 A 1 ATOM 84 C CB . ALA A 1 11 ? -4.176 -4.279 3.625 1.00 93.52 11 A 1 ATOM 85 N N . PRO A 1 12 ? -4.206 -5.187 0.720 1.00 96.45 12 A 1 ATOM 86 C CA . PRO A 1 12 ? -4.854 -5.774 -0.461 1.00 96.06 12 A 1 ATOM 87 C C . PRO A 1 12 ? -3.950 -6.726 -1.225 1.00 96.48 12 A 1 ATOM 88 O O . PRO A 1 12 ? -4.434 -7.610 -1.936 1.00 95.14 12 A 1 ATOM 89 C CB . PRO A 1 12 ? -5.210 -4.555 -1.319 1.00 94.84 12 A 1 ATOM 90 C CG . PRO A 1 12 ? -4.251 -3.508 -0.879 1.00 94.19 12 A 1 ATOM 91 C CD . PRO A 1 12 ? -4.053 -3.747 0.593 1.00 95.78 12 A 1 ATOM 92 N N . LEU A 1 13 ? -2.661 -6.590 -1.077 1.00 95.39 13 A 1 ATOM 93 C CA . LEU A 1 13 ? -1.703 -7.449 -1.763 1.00 95.15 13 A 1 ATOM 94 C C . LEU A 1 13 ? -1.797 -8.878 -1.249 1.00 95.67 13 A 1 ATOM 95 O O . LEU A 1 13 ? -1.612 -9.834 -2.000 1.00 94.33 13 A 1 ATOM 96 C CB . LEU A 1 13 ? -0.283 -6.923 -1.552 1.00 93.82 13 A 1 ATOM 97 C CG . LEU A 1 13 ? 0.811 -7.748 -2.206 1.00 90.52 13 A 1 ATOM 98 C CD1 . LEU A 1 13 ? 0.666 -7.728 -3.713 1.00 88.04 13 A 1 ATOM 99 C CD2 . LEU A 1 13 ? 2.179 -7.230 -1.795 1.00 86.39 13 A 1 ATOM 100 N N . ALA A 1 14 ? -2.093 -9.041 0.029 1.00 95.42 14 A 1 ATOM 101 C CA . ALA A 1 14 ? -2.209 -10.355 0.645 1.00 94.76 14 A 1 ATOM 102 C C . ALA A 1 14 ? -3.545 -11.016 0.319 1.00 95.37 14 A 1 ATOM 103 O O . ALA A 1 14 ? -3.684 -12.232 0.429 1.00 93.36 14 A 1 ATOM 104 C CB . ALA A 1 14 ? -2.041 -10.236 2.159 1.00 93.71 14 A 1 ATOM 105 N N . LEU A 1 15 ? -4.526 -10.223 -0.075 1.00 94.85 15 A 1 ATOM 106 C CA . LEU A 1 15 ? -5.856 -10.722 -0.398 1.00 94.57 15 A 1 ATOM 107 C C . LEU A 1 15 ? -5.862 -11.493 -1.710 1.00 94.88 15 A 1 ATOM 108 O O . LEU A 1 15 ? -6.228 -12.672 -1.750 1.00 93.22 15 A 1 ATOM 109 C CB . LEU A 1 15 ? -6.846 -9.561 -0.473 1.00 93.02 15 A 1 ATOM 110 C CG . LEU A 1 15 ? -7.097 -8.858 0.856 1.00 90.06 15 A 1 ATOM 111 C CD1 . LEU A 1 15 ? -7.981 -7.640 0.648 1.00 87.07 15 A 1 ATOM 112 C CD2 . LEU A 1 15 ? -7.744 -9.815 1.846 1.00 84.26 15 A 1 ATOM 113 N N . ALA A 1 16 ? -5.480 -10.834 -2.771 1.00 92.51 16 A 1 ATOM 114 C CA . ALA A 1 16 ? -5.437 -11.443 -4.100 1.00 90.52 16 A 1 ATOM 115 C C . ALA A 1 16 ? -4.022 -11.844 -4.448 1.00 89.03 16 A 1 ATOM 116 O O . ALA A 1 16 ? -3.811 -13.015 -4.831 1.00 86.17 16 A 1 ATOM 117 C CB . ALA A 1 16 ? -5.986 -10.470 -5.137 1.00 86.73 16 A 1 ATOM 118 O OXT . ALA A 1 16 ? -3.144 -10.984 -4.337 1.00 80.79 16 A 1 #