# 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_spkb13594 # _entry.id spkb13594 # 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 "C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[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" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[C@@H](C(=O)O)N ? "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 GLY 2 1 n LEU 3 1 n THR 4 1 n LEU 5 1 n LEU 6 1 n LEU 7 1 n LEU 8 1 n LEU 9 1 n LEU 10 1 n LEU 11 1 n GLY 12 1 n LEU 13 1 n GLU 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 @ 2025-07-07 10:05:09)" _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 93.90 _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 82.25 1 1 A GLY 2 2 96.05 1 2 A LEU 3 2 96.05 1 3 A THR 4 2 96.31 1 4 A LEU 5 2 96.35 1 5 A LEU 6 2 96.09 1 6 A LEU 7 2 95.84 1 7 A LEU 8 2 97.04 1 8 A LEU 9 2 96.75 1 9 A LEU 10 2 96.85 1 10 A LEU 11 2 96.68 1 11 A GLY 12 2 97.42 1 12 A LEU 13 2 95.06 1 13 A GLU 14 2 84.57 1 14 A GLY 15 2 86.87 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 GLY . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n THR . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n GLY . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n GLU . 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 ? 6.176 9.238 3.916 1.00 88.74 1 A 1 ATOM 2 C CA . MET A 1 1 ? 5.852 8.305 2.827 1.00 89.53 1 A 1 ATOM 3 C C . MET A 1 1 ? 5.762 6.864 3.328 1.00 89.79 1 A 1 ATOM 4 O O . MET A 1 1 ? 6.170 5.933 2.639 1.00 86.78 1 A 1 ATOM 5 C CB . MET A 1 1 ? 6.927 8.399 1.740 1.00 83.68 1 A 1 ATOM 6 C CG . MET A 1 1 ? 7.070 9.798 1.186 1.00 78.67 1 A 1 ATOM 7 S SD . MET A 1 1 ? 8.317 9.838 -0.112 1.00 75.53 1 A 1 ATOM 8 C CE . MET A 1 1 ? 8.796 11.541 -0.042 1.00 65.27 1 A 1 ATOM 9 N N . GLY A 1 2 ? 5.237 6.706 4.514 1.00 94.64 2 A 1 ATOM 10 C CA . GLY A 1 2 ? 5.108 5.367 5.090 1.00 96.49 2 A 1 ATOM 11 C C . GLY A 1 2 ? 3.762 4.732 4.786 1.00 97.11 2 A 1 ATOM 12 O O . GLY A 1 2 ? 3.671 3.537 4.516 1.00 95.97 2 A 1 ATOM 13 N N . LEU A 1 3 ? 2.719 5.541 4.829 1.00 97.44 3 A 1 ATOM 14 C CA . LEU A 1 3 ? 1.363 5.058 4.562 1.00 97.93 3 A 1 ATOM 15 C C . LEU A 1 3 ? 1.160 4.762 3.078 1.00 98.21 3 A 1 ATOM 16 O O . LEU A 1 3 ? 0.398 3.866 2.719 1.00 97.53 3 A 1 ATOM 17 C CB . LEU A 1 3 ? 0.348 6.102 5.040 1.00 97.55 3 A 1 ATOM 18 C CG . LEU A 1 3 ? -0.767 5.513 5.897 1.00 95.22 3 A 1 ATOM 19 C CD1 . LEU A 1 3 ? -1.371 6.587 6.782 1.00 92.93 3 A 1 ATOM 20 C CD2 . LEU A 1 3 ? -1.842 4.888 5.021 1.00 91.57 3 A 1 ATOM 21 N N . THR A 1 4 ? 1.841 5.503 2.238 1.00 97.60 4 A 1 ATOM 22 C CA . THR A 1 4 ? 1.735 5.322 0.784 1.00 97.82 4 A 1 ATOM 23 C C . THR A 1 4 ? 2.158 3.911 0.384 1.00 97.95 4 A 1 ATOM 24 O O . THR A 1 4 ? 1.516 3.274 -0.453 1.00 97.28 4 A 1 ATOM 25 C CB . THR A 1 4 ? 2.604 6.354 0.059 1.00 97.11 4 A 1 ATOM 26 O OG1 . THR A 1 4 ? 2.428 7.631 0.654 1.00 93.45 4 A 1 ATOM 27 C CG2 . THR A 1 4 ? 2.216 6.441 -1.410 1.00 92.94 4 A 1 ATOM 28 N N . LEU A 1 5 ? 3.221 3.429 0.984 1.00 97.78 5 A 1 ATOM 29 C CA . LEU A 1 5 ? 3.728 2.088 0.691 1.00 97.91 5 A 1 ATOM 30 C C . LEU A 1 5 ? 2.748 1.026 1.185 1.00 98.15 5 A 1 ATOM 31 O O . LEU A 1 5 ? 2.600 -0.025 0.562 1.00 97.73 5 A 1 ATOM 32 C CB . LEU A 1 5 ? 5.090 1.905 1.362 1.00 97.65 5 A 1 ATOM 33 C CG . LEU A 1 5 ? 5.861 0.687 0.870 1.00 95.21 5 A 1 ATOM 34 C CD1 . LEU A 1 5 ? 6.491 0.980 -0.493 1.00 93.26 5 A 1 ATOM 35 C CD2 . LEU A 1 5 ? 6.936 0.305 1.865 1.00 93.10 5 A 1 ATOM 36 N N . LEU A 1 6 ? 2.096 1.309 2.290 1.00 97.75 6 A 1 ATOM 37 C CA . LEU A 1 6 ? 1.119 0.391 2.872 1.00 97.84 6 A 1 ATOM 38 C C . LEU A 1 6 ? -0.058 0.193 1.920 1.00 98.07 6 A 1 ATOM 39 O O . LEU A 1 6 ? -0.555 -0.923 1.762 1.00 97.68 6 A 1 ATOM 40 C CB . LEU A 1 6 ? 0.629 0.946 4.209 1.00 97.60 6 A 1 ATOM 41 C CG . LEU A 1 6 ? 0.095 -0.128 5.156 1.00 94.68 6 A 1 ATOM 42 C CD1 . LEU A 1 6 ? 1.247 -0.806 5.890 1.00 92.66 6 A 1 ATOM 43 C CD2 . LEU A 1 6 ? -0.864 0.485 6.158 1.00 92.41 6 A 1 ATOM 44 N N . LEU A 1 7 ? -0.481 1.267 1.298 1.00 97.52 7 A 1 ATOM 45 C CA . LEU A 1 7 ? -1.599 1.214 0.354 1.00 97.52 7 A 1 ATOM 46 C C . LEU A 1 7 ? -1.221 0.389 -0.872 1.00 97.86 7 A 1 ATOM 47 O O . LEU A 1 7 ? -2.045 -0.353 -1.406 1.00 97.55 7 A 1 ATOM 48 C CB . LEU A 1 7 ? -1.984 2.632 -0.064 1.00 97.24 7 A 1 ATOM 49 C CG . LEU A 1 7 ? -2.724 3.419 1.015 1.00 94.13 7 A 1 ATOM 50 C CD1 . LEU A 1 7 ? -2.655 4.904 0.717 1.00 92.52 7 A 1 ATOM 51 C CD2 . LEU A 1 7 ? -4.184 2.978 1.086 1.00 92.37 7 A 1 ATOM 52 N N . LEU A 1 8 ? 0.016 0.521 -1.291 1.00 97.90 8 A 1 ATOM 53 C CA . LEU A 1 8 ? 0.515 -0.224 -2.448 1.00 97.85 8 A 1 ATOM 54 C C . LEU A 1 8 ? 0.583 -1.714 -2.133 1.00 98.09 8 A 1 ATOM 55 O O . LEU A 1 8 ? 0.311 -2.550 -2.993 1.00 97.67 8 A 1 ATOM 56 C CB . LEU A 1 8 ? 1.901 0.299 -2.826 1.00 97.54 8 A 1 ATOM 57 C CG . LEU A 1 8 ? 2.306 -0.014 -4.264 1.00 96.53 8 A 1 ATOM 58 C CD1 . LEU A 1 8 ? 1.763 1.057 -5.212 1.00 95.49 8 A 1 ATOM 59 C CD2 . LEU A 1 8 ? 3.814 -0.089 -4.385 1.00 95.26 8 A 1 ATOM 60 N N . LEU A 1 9 ? 0.942 -2.027 -0.902 1.00 97.70 9 A 1 ATOM 61 C CA . LEU A 1 9 ? 1.042 -3.415 -0.460 1.00 97.86 9 A 1 ATOM 62 C C . LEU A 1 9 ? -0.335 -4.073 -0.447 1.00 98.19 9 A 1 ATOM 63 O O . LEU A 1 9 ? -0.481 -5.222 -0.864 1.00 97.75 9 A 1 ATOM 64 C CB . LEU A 1 9 ? 1.657 -3.461 0.940 1.00 97.66 9 A 1 ATOM 65 C CG . LEU A 1 9 ? 2.310 -4.798 1.279 1.00 96.19 9 A 1 ATOM 66 C CD1 . LEU A 1 9 ? 3.783 -4.779 0.891 1.00 94.39 9 A 1 ATOM 67 C CD2 . LEU A 1 9 ? 2.173 -5.086 2.766 1.00 94.23 9 A 1 ATOM 68 N N . LEU A 1 10 ? -1.318 -3.340 0.033 1.00 97.75 10 A 1 ATOM 69 C CA . LEU A 1 10 ? -2.688 -3.848 0.098 1.00 97.89 10 A 1 ATOM 70 C C . LEU A 1 10 ? -3.226 -4.125 -1.300 1.00 98.06 10 A 1 ATOM 71 O O . LEU A 1 10 ? -3.964 -5.090 -1.504 1.00 97.34 10 A 1 ATOM 72 C CB . LEU A 1 10 ? -3.575 -2.825 0.814 1.00 97.55 10 A 1 ATOM 73 C CG . LEU A 1 10 ? -3.437 -2.837 2.336 1.00 96.75 10 A 1 ATOM 74 C CD1 . LEU A 1 10 ? -3.898 -1.516 2.922 1.00 95.05 10 A 1 ATOM 75 C CD2 . LEU A 1 10 ? -4.254 -3.979 2.934 1.00 94.42 10 A 1 ATOM 76 N N . LEU A 1 11 ? -2.858 -3.291 -2.240 1.00 97.72 11 A 1 ATOM 77 C CA . LEU A 1 11 ? -3.293 -3.452 -3.624 1.00 97.78 11 A 1 ATOM 78 C C . LEU A 1 11 ? -2.598 -4.638 -4.279 1.00 98.04 11 A 1 ATOM 79 O O . LEU A 1 11 ? -3.194 -5.340 -5.093 1.00 97.18 11 A 1 ATOM 80 C CB . LEU A 1 11 ? -2.993 -2.174 -4.408 1.00 97.37 11 A 1 ATOM 81 C CG . LEU A 1 11 ? -3.967 -1.929 -5.552 1.00 96.49 11 A 1 ATOM 82 C CD1 . LEU A 1 11 ? -4.974 -0.849 -5.184 1.00 94.92 11 A 1 ATOM 83 C CD2 . LEU A 1 11 ? -3.218 -1.530 -6.809 1.00 93.90 11 A 1 ATOM 84 N N . GLY A 1 12 ? -1.362 -4.852 -3.908 1.00 97.44 12 A 1 ATOM 85 C CA . GLY A 1 12 ? -0.583 -5.949 -4.468 1.00 97.60 12 A 1 ATOM 86 C C . GLY A 1 12 ? -1.129 -7.304 -4.077 1.00 97.84 12 A 1 ATOM 87 O O . GLY A 1 12 ? -1.261 -8.194 -4.917 1.00 96.82 12 A 1 ATOM 88 N N . LEU A 1 13 ? -1.434 -7.477 -2.802 1.00 97.35 13 A 1 ATOM 89 C CA . LEU A 1 13 ? -1.977 -8.745 -2.316 1.00 97.38 13 A 1 ATOM 90 C C . LEU A 1 13 ? -3.441 -8.908 -2.702 1.00 97.40 13 A 1 ATOM 91 O O . LEU A 1 13 ? -3.943 -10.032 -2.797 1.00 95.91 13 A 1 ATOM 92 C CB . LEU A 1 13 ? -1.811 -8.828 -0.791 1.00 96.79 13 A 1 ATOM 93 C CG . LEU A 1 13 ? -2.721 -7.881 0.001 1.00 94.98 13 A 1 ATOM 94 C CD1 . LEU A 1 13 ? -3.963 -8.619 0.497 1.00 91.54 13 A 1 ATOM 95 C CD2 . LEU A 1 13 ? -1.970 -7.294 1.178 1.00 89.16 13 A 1 ATOM 96 N N . GLU A 1 14 ? -4.124 -7.801 -2.889 1.00 94.30 14 A 1 ATOM 97 C CA . GLU A 1 14 ? -5.538 -7.824 -3.262 1.00 93.68 14 A 1 ATOM 98 C C . GLU A 1 14 ? -5.716 -8.181 -4.730 1.00 91.88 14 A 1 ATOM 99 O O . GLU A 1 14 ? -6.658 -8.886 -5.093 1.00 86.96 14 A 1 ATOM 100 C CB . GLU A 1 14 ? -6.175 -6.464 -2.977 1.00 89.87 14 A 1 ATOM 101 C CG . GLU A 1 14 ? -7.559 -6.582 -2.367 1.00 81.68 14 A 1 ATOM 102 C CD . GLU A 1 14 ? -8.647 -6.454 -3.411 1.00 78.31 14 A 1 ATOM 103 O OE1 . GLU A 1 14 ? -8.742 -7.311 -4.303 1.00 70.90 14 A 1 ATOM 104 O OE2 . GLU A 1 14 ? -9.421 -5.485 -3.327 1.00 73.53 14 A 1 ATOM 105 N N . GLY A 1 15 ? -4.846 -7.704 -5.561 1.00 93.22 15 A 1 ATOM 106 C CA . GLY A 1 15 ? -4.924 -7.962 -6.992 1.00 90.10 15 A 1 ATOM 107 C C . GLY A 1 15 ? -4.102 -9.141 -7.445 1.00 85.90 15 A 1 ATOM 108 O O . GLY A 1 15 ? -3.385 -9.739 -6.633 1.00 80.52 15 A 1 ATOM 109 O OXT . GLY A 1 15 ? -4.153 -9.459 -8.661 1.00 84.60 15 A 1 #