# 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_spkb14562 # _entry.id spkb14562 # 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 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" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N ? "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 LEU 3 1 n TRP 4 1 n VAL 5 1 n ILE 6 1 n LEU 7 1 n LEU 8 1 n VAL 9 1 n LEU 10 1 n ALA 11 1 n PRO 12 1 n VAL 13 1 n SER 14 1 n GLY 15 # _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 @ 2025-07-05 18:53:04)" _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 93.64 _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 86.28 1 1 A LEU 2 2 94.95 1 2 A LEU 3 2 94.76 1 3 A TRP 4 2 93.80 1 4 A VAL 5 2 97.19 1 5 A ILE 6 2 96.08 1 6 A LEU 7 2 94.97 1 7 A LEU 8 2 95.67 1 8 A VAL 9 2 96.75 1 9 A LEU 10 2 94.96 1 10 A ALA 11 2 96.58 1 11 A PRO 12 2 95.51 1 12 A VAL 13 2 92.63 1 13 A SER 14 2 87.88 1 14 A GLY 15 2 83.17 1 15 # _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 LEU . 3 A 3 A 4 1 n TRP . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n VAL . 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 VAL . 13 A 13 A 14 1 n SER . 14 A 14 A 15 1 n GLY . 15 A 15 # _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 ? 4.342 7.438 6.873 1.00 93.70 1 A 1 ATOM 2 C CA . MET A 1 1 ? 3.465 7.706 5.717 1.00 93.45 1 A 1 ATOM 3 C C . MET A 1 1 ? 2.429 6.594 5.561 1.00 93.55 1 A 1 ATOM 4 O O . MET A 1 1 ? 2.770 5.476 5.187 1.00 90.29 1 A 1 ATOM 5 C CB . MET A 1 1 ? 4.289 7.807 4.434 1.00 88.32 1 A 1 ATOM 6 C CG . MET A 1 1 ? 5.237 8.994 4.444 1.00 82.10 1 A 1 ATOM 7 S SD . MET A 1 1 ? 6.184 9.092 2.918 1.00 78.61 1 A 1 ATOM 8 C CE . MET A 1 1 ? 7.140 10.568 3.237 1.00 70.26 1 A 1 ATOM 9 N N . LEU A 1 2 ? 1.187 6.903 5.854 1.00 97.08 2 A 1 ATOM 10 C CA . LEU A 1 2 ? 0.102 5.927 5.762 1.00 97.51 2 A 1 ATOM 11 C C . LEU A 1 2 ? -0.209 5.593 4.302 1.00 98.03 2 A 1 ATOM 12 O O . LEU A 1 2 ? -0.898 4.619 4.012 1.00 97.50 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -1.138 6.489 6.462 1.00 96.90 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -2.126 5.416 6.914 1.00 92.82 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -2.746 5.808 8.245 1.00 90.18 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -3.216 5.213 5.878 1.00 89.56 2 A 1 ATOM 17 N N . LEU A 1 3 ? 0.306 6.394 3.382 1.00 97.33 3 A 1 ATOM 18 C CA . LEU A 1 3 ? 0.096 6.182 1.952 1.00 97.64 3 A 1 ATOM 19 C C . LEU A 1 3 ? 0.690 4.843 1.520 1.00 97.96 3 A 1 ATOM 20 O O . LEU A 1 3 ? 0.191 4.188 0.607 1.00 97.81 3 A 1 ATOM 21 C CB . LEU A 1 3 ? 0.728 7.332 1.158 1.00 97.45 3 A 1 ATOM 22 C CG . LEU A 1 3 ? 0.308 7.405 -0.308 1.00 92.23 3 A 1 ATOM 23 C CD1 . LEU A 1 3 ? 0.960 6.313 -1.120 1.00 88.78 3 A 1 ATOM 24 C CD2 . LEU A 1 3 ? -1.213 7.327 -0.426 1.00 88.90 3 A 1 ATOM 25 N N . TRP A 1 4 ? 1.769 4.434 2.192 1.00 97.16 4 A 1 ATOM 26 C CA . TRP A 1 4 ? 2.418 3.165 1.880 1.00 97.33 4 A 1 ATOM 27 C C . TRP A 1 4 ? 1.493 1.994 2.176 1.00 97.58 4 A 1 ATOM 28 O O . TRP A 1 4 ? 1.585 0.939 1.553 1.00 97.23 4 A 1 ATOM 29 C CB . TRP A 1 4 ? 3.711 3.023 2.686 1.00 97.12 4 A 1 ATOM 30 C CG . TRP A 1 4 ? 4.903 3.508 1.928 1.00 95.66 4 A 1 ATOM 31 C CD1 . TRP A 1 4 ? 5.715 4.542 2.263 1.00 91.37 4 A 1 ATOM 32 C CD2 . TRP A 1 4 ? 5.427 2.975 0.701 1.00 93.04 4 A 1 ATOM 33 N NE1 . TRP A 1 4 ? 6.708 4.686 1.320 1.00 91.64 4 A 1 ATOM 34 C CE2 . TRP A 1 4 ? 6.560 3.736 0.343 1.00 93.31 4 A 1 ATOM 35 C CE3 . TRP A 1 4 ? 5.045 1.922 -0.136 1.00 92.26 4 A 1 ATOM 36 C CZ2 . TRP A 1 4 ? 7.300 3.473 -0.811 1.00 92.36 4 A 1 ATOM 37 C CZ3 . TRP A 1 4 ? 5.785 1.665 -1.278 1.00 88.32 4 A 1 ATOM 38 C CH2 . TRP A 1 4 ? 6.898 2.433 -1.607 1.00 88.80 4 A 1 ATOM 39 N N . VAL A 1 5 ? 0.595 2.184 3.126 1.00 97.79 5 A 1 ATOM 40 C CA . VAL A 1 5 ? -0.357 1.142 3.501 1.00 97.84 5 A 1 ATOM 41 C C . VAL A 1 5 ? -1.273 0.826 2.323 1.00 97.97 5 A 1 ATOM 42 O O . VAL A 1 5 ? -1.701 -0.314 2.140 1.00 97.52 5 A 1 ATOM 43 C CB . VAL A 1 5 ? -1.197 1.577 4.715 1.00 97.43 5 A 1 ATOM 44 C CG1 . VAL A 1 5 ? -2.141 0.465 5.146 1.00 96.01 5 A 1 ATOM 45 C CG2 . VAL A 1 5 ? -0.288 1.969 5.872 1.00 95.78 5 A 1 ATOM 46 N N . ILE A 1 6 ? -1.556 1.826 1.525 1.00 97.26 6 A 1 ATOM 47 C CA . ILE A 1 6 ? -2.414 1.653 0.361 1.00 97.16 6 A 1 ATOM 48 C C . ILE A 1 6 ? -1.744 0.738 -0.657 1.00 97.25 6 A 1 ATOM 49 O O . ILE A 1 6 ? -2.365 -0.165 -1.216 1.00 96.87 6 A 1 ATOM 50 C CB . ILE A 1 6 ? -2.730 3.008 -0.299 1.00 97.09 6 A 1 ATOM 51 C CG1 . ILE A 1 6 ? -3.260 3.998 0.742 1.00 95.91 6 A 1 ATOM 52 C CG2 . ILE A 1 6 ? -3.745 2.814 -1.424 1.00 95.49 6 A 1 ATOM 53 C CD1 . ILE A 1 6 ? -4.502 3.504 1.459 1.00 91.60 6 A 1 ATOM 54 N N . LEU A 1 7 ? -0.464 0.983 -0.897 1.00 97.31 7 A 1 ATOM 55 C CA . LEU A 1 7 ? 0.302 0.181 -1.841 1.00 97.10 7 A 1 ATOM 56 C C . LEU A 1 7 ? 0.517 -1.225 -1.294 1.00 97.23 7 A 1 ATOM 57 O O . LEU A 1 7 ? 0.521 -2.206 -2.038 1.00 97.13 7 A 1 ATOM 58 C CB . LEU A 1 7 ? 1.656 0.839 -2.118 1.00 96.87 7 A 1 ATOM 59 C CG . LEU A 1 7 ? 1.623 1.961 -3.159 1.00 92.23 7 A 1 ATOM 60 C CD1 . LEU A 1 7 ? 1.223 1.396 -4.516 1.00 90.92 7 A 1 ATOM 61 C CD2 . LEU A 1 7 ? 0.655 3.058 -2.748 1.00 90.95 7 A 1 ATOM 62 N N . LEU A 1 8 ? 0.709 -1.316 0.028 1.00 97.43 8 A 1 ATOM 63 C CA . LEU A 1 8 ? 0.934 -2.598 0.681 1.00 97.25 8 A 1 ATOM 64 C C . LEU A 1 8 ? -0.309 -3.478 0.604 1.00 97.29 8 A 1 ATOM 65 O O . LEU A 1 8 ? -0.207 -4.703 0.645 1.00 96.69 8 A 1 ATOM 66 C CB . LEU A 1 8 ? 1.319 -2.375 2.146 1.00 97.09 8 A 1 ATOM 67 C CG . LEU A 1 8 ? 1.818 -3.628 2.865 1.00 94.25 8 A 1 ATOM 68 C CD1 . LEU A 1 8 ? 3.203 -4.009 2.345 1.00 92.76 8 A 1 ATOM 69 C CD2 . LEU A 1 8 ? 1.878 -3.388 4.368 1.00 92.62 8 A 1 ATOM 70 N N . VAL A 1 9 ? -1.467 -2.863 0.492 1.00 97.68 9 A 1 ATOM 71 C CA . VAL A 1 9 ? -2.719 -3.609 0.416 1.00 97.37 9 A 1 ATOM 72 C C . VAL A 1 9 ? -3.006 -4.050 -1.016 1.00 97.36 9 A 1 ATOM 73 O O . VAL A 1 9 ? -3.637 -5.081 -1.249 1.00 96.57 9 A 1 ATOM 74 C CB . VAL A 1 9 ? -3.888 -2.762 0.945 1.00 96.95 9 A 1 ATOM 75 C CG1 . VAL A 1 9 ? -5.211 -3.487 0.758 1.00 95.67 9 A 1 ATOM 76 C CG2 . VAL A 1 9 ? -3.682 -2.441 2.417 1.00 95.68 9 A 1 ATOM 77 N N . LEU A 1 10 ? -2.534 -3.280 -1.970 1.00 97.28 10 A 1 ATOM 78 C CA . LEU A 1 10 ? -2.761 -3.588 -3.374 1.00 96.99 10 A 1 ATOM 79 C C . LEU A 1 10 ? -1.758 -4.600 -3.904 1.00 96.84 10 A 1 ATOM 80 O O . LEU A 1 10 ? -2.091 -5.420 -4.762 1.00 95.71 10 A 1 ATOM 81 C CB . LEU A 1 10 ? -2.673 -2.309 -4.204 1.00 96.52 10 A 1 ATOM 82 C CG . LEU A 1 10 ? -3.799 -1.319 -3.932 1.00 94.19 10 A 1 ATOM 83 C CD1 . LEU A 1 10 ? -3.502 0.007 -4.609 1.00 91.46 10 A 1 ATOM 84 C CD2 . LEU A 1 10 ? -5.126 -1.876 -4.425 1.00 90.71 10 A 1 ATOM 85 N N . ALA A 1 11 ? -0.518 -4.544 -3.391 1.00 97.18 11 A 1 ATOM 86 C CA . ALA A 1 11 ? 0.527 -5.468 -3.822 1.00 96.83 11 A 1 ATOM 87 C C . ALA A 1 11 ? 0.179 -6.921 -3.501 1.00 97.00 11 A 1 ATOM 88 O O . ALA A 1 11 ? 0.155 -7.765 -4.397 1.00 95.86 11 A 1 ATOM 89 C CB . ALA A 1 11 ? 1.862 -5.070 -3.203 1.00 96.04 11 A 1 ATOM 90 N N . PRO A 1 12 ? -0.085 -7.236 -2.218 1.00 96.69 12 A 1 ATOM 91 C CA . PRO A 1 12 ? -0.425 -8.603 -1.814 1.00 96.34 12 A 1 ATOM 92 C C . PRO A 1 12 ? -1.712 -9.098 -2.457 1.00 96.28 12 A 1 ATOM 93 O O . PRO A 1 12 ? -1.812 -10.263 -2.839 1.00 93.98 12 A 1 ATOM 94 C CB . PRO A 1 12 ? -0.588 -8.500 -0.297 1.00 95.12 12 A 1 ATOM 95 C CG . PRO A 1 12 ? 0.183 -7.286 0.080 1.00 93.98 12 A 1 ATOM 96 C CD . PRO A 1 12 ? 0.017 -6.341 -1.087 1.00 96.19 12 A 1 ATOM 97 N N . VAL A 1 13 ? -2.690 -8.223 -2.570 1.00 96.28 13 A 1 ATOM 98 C CA . VAL A 1 13 ? -3.979 -8.575 -3.153 1.00 95.47 13 A 1 ATOM 99 C C . VAL A 1 13 ? -3.900 -8.688 -4.675 1.00 94.84 13 A 1 ATOM 100 O O . VAL A 1 13 ? -4.741 -9.332 -5.304 1.00 91.13 13 A 1 ATOM 101 C CB . VAL A 1 13 ? -5.043 -7.541 -2.766 1.00 93.72 13 A 1 ATOM 102 C CG1 . VAL A 1 13 ? -6.395 -7.932 -3.334 1.00 88.26 13 A 1 ATOM 103 C CG2 . VAL A 1 13 ? -5.136 -7.423 -1.259 1.00 88.72 13 A 1 ATOM 104 N N . SER A 1 14 ? -2.886 -8.072 -5.251 1.00 92.90 14 A 1 ATOM 105 C CA . SER A 1 14 ? -2.704 -8.105 -6.698 1.00 91.97 14 A 1 ATOM 106 C C . SER A 1 14 ? -2.030 -9.396 -7.140 1.00 90.98 14 A 1 ATOM 107 O O . SER A 1 14 ? -0.805 -9.507 -7.095 1.00 84.22 14 A 1 ATOM 108 C CB . SER A 1 14 ? -1.865 -6.919 -7.143 1.00 88.89 14 A 1 ATOM 109 O OG . SER A 1 14 ? -1.764 -6.896 -8.543 1.00 78.34 14 A 1 ATOM 110 N N . GLY A 1 15 ? -2.826 -10.385 -7.571 1.00 90.39 15 A 1 ATOM 111 C CA . GLY A 1 15 ? -2.279 -11.659 -8.027 1.00 86.46 15 A 1 ATOM 112 C C . GLY A 1 15 ? -3.366 -12.621 -8.477 1.00 83.06 15 A 1 ATOM 113 O O . GLY A 1 15 ? -3.132 -13.839 -8.463 1.00 75.18 15 A 1 ATOM 114 O OXT . GLY A 1 15 ? -4.464 -12.175 -8.880 1.00 80.78 15 A 1 #