# 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_spkb26521 # _entry.id spkb26521 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "L-PEPTIDE LINKING" "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" "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" "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 VAL 3 1 n LEU 4 1 n ALA 5 1 n LEU 6 1 n ALA 7 1 n VAL 8 1 n LEU 9 1 n LEU 10 1 n LEU 11 1 n ALA 12 1 n VAL 13 1 n CYS 14 1 n SER 15 1 n LEU 16 1 n GLU 17 1 n GLY 18 # _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 @ 2025-07-12 18:15:38)" _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 95.28 _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 92.10 1 1 A LYS 2 2 92.47 1 2 A VAL 3 2 97.14 1 3 A LEU 4 2 95.52 1 4 A ALA 5 2 98.35 1 5 A LEU 6 2 96.00 1 6 A ALA 7 2 98.49 1 7 A VAL 8 2 97.94 1 8 A LEU 9 2 96.47 1 9 A LEU 10 2 95.62 1 10 A LEU 11 2 95.27 1 11 A ALA 12 2 98.38 1 12 A VAL 13 2 97.67 1 13 A CYS 14 2 97.86 1 14 A SER 15 2 96.83 1 15 A LEU 16 2 94.97 1 16 A GLU 17 2 88.37 1 17 A GLY 18 2 90.45 1 18 # _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 VAL . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n VAL . 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 ALA . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n CYS . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n GLU . 17 A 17 A 18 1 n GLY . 18 A 18 # _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 ? -7.575 6.737 12.503 1.00 97.15 1 A 1 ATOM 2 C CA . MET A 1 1 ? -6.123 6.962 12.359 1.00 97.31 1 A 1 ATOM 3 C C . MET A 1 1 ? -5.761 7.312 10.924 1.00 97.57 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.306 6.744 9.987 1.00 96.10 1 A 1 ATOM 5 C CB . MET A 1 1 ? -5.350 5.709 12.761 1.00 95.60 1 A 1 ATOM 6 C CG . MET A 1 1 ? -5.451 5.414 14.244 1.00 90.75 1 A 1 ATOM 7 S SD . MET A 1 1 ? -4.547 3.931 14.698 1.00 87.47 1 A 1 ATOM 8 C CE . MET A 1 1 ? -4.745 3.971 16.466 1.00 74.84 1 A 1 ATOM 9 N N . LYS A 1 2 ? -4.841 8.254 10.771 1.00 97.16 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -4.390 8.662 9.437 1.00 97.43 2 A 1 ATOM 11 C C . LYS A 1 2 ? -3.151 7.867 9.036 1.00 97.57 2 A 1 ATOM 12 O O . LYS A 1 2 ? -2.841 7.747 7.854 1.00 97.14 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -4.083 10.158 9.438 1.00 96.79 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -5.320 11.003 9.717 1.00 91.82 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -4.974 12.483 9.760 1.00 90.08 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -6.209 13.314 10.072 1.00 85.14 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -5.861 14.751 10.205 1.00 79.12 2 A 1 ATOM 18 N N . VAL A 1 3 ? -2.454 7.344 10.020 1.00 98.16 3 A 1 ATOM 19 C CA . VAL A 1 3 ? -1.245 6.558 9.771 1.00 98.27 3 A 1 ATOM 20 C C . VAL A 1 3 ? -1.583 5.263 9.046 1.00 98.45 3 A 1 ATOM 21 O O . VAL A 1 3 ? -0.822 4.791 8.200 1.00 98.02 3 A 1 ATOM 22 C CB . VAL A 1 3 ? -0.528 6.243 11.088 1.00 97.82 3 A 1 ATOM 23 C CG1 . VAL A 1 3 ? 0.726 5.428 10.822 1.00 94.48 3 A 1 ATOM 24 C CG2 . VAL A 1 3 ? -0.171 7.533 11.809 1.00 94.81 3 A 1 ATOM 25 N N . LEU A 1 4 ? -2.732 4.687 9.376 1.00 98.06 4 A 1 ATOM 26 C CA . LEU A 1 4 ? -3.153 3.439 8.746 1.00 98.10 4 A 1 ATOM 27 C C . LEU A 1 4 ? -3.310 3.627 7.243 1.00 98.36 4 A 1 ATOM 28 O O . LEU A 1 4 ? -2.880 2.788 6.451 1.00 98.11 4 A 1 ATOM 29 C CB . LEU A 1 4 ? -4.472 2.971 9.352 1.00 97.99 4 A 1 ATOM 30 C CG . LEU A 1 4 ? -4.943 1.639 8.782 1.00 93.39 4 A 1 ATOM 31 C CD1 . LEU A 1 4 ? -3.948 0.535 9.104 1.00 89.60 4 A 1 ATOM 32 C CD2 . LEU A 1 4 ? -6.315 1.296 9.351 1.00 90.52 4 A 1 ATOM 33 N N . ALA A 1 5 ? -3.932 4.726 6.841 1.00 98.37 5 A 1 ATOM 34 C CA . ALA A 1 5 ? -4.128 5.014 5.423 1.00 98.43 5 A 1 ATOM 35 C C . ALA A 1 5 ? -2.780 5.168 4.723 1.00 98.51 5 A 1 ATOM 36 O O . ALA A 1 5 ? -2.592 4.693 3.602 1.00 98.13 5 A 1 ATOM 37 C CB . ALA A 1 5 ? -4.949 6.287 5.269 1.00 98.29 5 A 1 ATOM 38 N N . LEU A 1 6 ? -1.844 5.817 5.388 1.00 98.59 6 A 1 ATOM 39 C CA . LEU A 1 6 ? -0.508 6.012 4.830 1.00 98.54 6 A 1 ATOM 40 C C . LEU A 1 6 ? 0.189 4.673 4.640 1.00 98.64 6 A 1 ATOM 41 O O . LEU A 1 6 ? 0.846 4.442 3.624 1.00 98.38 6 A 1 ATOM 42 C CB . LEU A 1 6 ? 0.316 6.897 5.761 1.00 98.30 6 A 1 ATOM 43 C CG . LEU A 1 6 ? 1.728 7.166 5.244 1.00 93.35 6 A 1 ATOM 44 C CD1 . LEU A 1 6 ? 1.685 7.921 3.924 1.00 90.68 6 A 1 ATOM 45 C CD2 . LEU A 1 6 ? 2.517 7.957 6.278 1.00 91.54 6 A 1 ATOM 46 N N . ALA A 1 7 ? 0.048 3.791 5.620 1.00 98.55 7 A 1 ATOM 47 C CA . ALA A 1 7 ? 0.668 2.472 5.552 1.00 98.56 7 A 1 ATOM 48 C C . ALA A 1 7 ? 0.116 1.682 4.371 1.00 98.62 7 A 1 ATOM 49 O O . ALA A 1 7 ? 0.864 1.009 3.660 1.00 98.31 7 A 1 ATOM 50 C CB . ALA A 1 7 ? 0.411 1.715 6.850 1.00 98.39 7 A 1 ATOM 51 N N . VAL A 1 8 ? -1.190 1.761 4.165 1.00 98.64 8 A 1 ATOM 52 C CA . VAL A 1 8 ? -1.827 1.054 3.057 1.00 98.60 8 A 1 ATOM 53 C C . VAL A 1 8 ? -1.298 1.579 1.727 1.00 98.60 8 A 1 ATOM 54 O O . VAL A 1 8 ? -1.014 0.804 0.807 1.00 98.25 8 A 1 ATOM 55 C CB . VAL A 1 8 ? -3.353 1.215 3.111 1.00 98.42 8 A 1 ATOM 56 C CG1 . VAL A 1 8 ? -4.000 0.591 1.879 1.00 96.50 8 A 1 ATOM 57 C CG2 . VAL A 1 8 ? -3.896 0.559 4.371 1.00 96.54 8 A 1 ATOM 58 N N . LEU A 1 9 ? -1.165 2.890 1.621 1.00 98.48 9 A 1 ATOM 59 C CA . LEU A 1 9 ? -0.665 3.501 0.393 1.00 98.37 9 A 1 ATOM 60 C C . LEU A 1 9 ? 0.761 3.045 0.113 1.00 98.46 9 A 1 ATOM 61 O O . LEU A 1 9 ? 1.102 2.716 -1.025 1.00 98.15 9 A 1 ATOM 62 C CB . LEU A 1 9 ? -0.709 5.026 0.520 1.00 98.19 9 A 1 ATOM 63 C CG . LEU A 1 9 ? -2.124 5.591 0.473 1.00 94.61 9 A 1 ATOM 64 C CD1 . LEU A 1 9 ? -2.107 7.069 0.840 1.00 92.40 9 A 1 ATOM 65 C CD2 . LEU A 1 9 ? -2.723 5.410 -0.918 1.00 93.07 9 A 1 ATOM 66 N N . LEU A 1 10 ? 1.593 3.020 1.142 1.00 98.27 10 A 1 ATOM 67 C CA . LEU A 1 10 ? 2.981 2.593 0.987 1.00 98.12 10 A 1 ATOM 68 C C . LEU A 1 10 ? 3.046 1.147 0.519 1.00 98.32 10 A 1 ATOM 69 O O . LEU A 1 10 ? 3.837 0.805 -0.362 1.00 98.00 10 A 1 ATOM 70 C CB . LEU A 1 10 ? 3.717 2.745 2.320 1.00 97.82 10 A 1 ATOM 71 C CG . LEU A 1 10 ? 3.946 4.204 2.716 1.00 92.88 10 A 1 ATOM 72 C CD1 . LEU A 1 10 ? 4.481 4.278 4.140 1.00 90.19 10 A 1 ATOM 73 C CD2 . LEU A 1 10 ? 4.932 4.865 1.758 1.00 91.36 10 A 1 ATOM 74 N N . LEU A 1 11 ? 2.207 0.298 1.103 1.00 98.34 11 A 1 ATOM 75 C CA . LEU A 1 11 ? 2.171 -1.112 0.726 1.00 98.27 11 A 1 ATOM 76 C C . LEU A 1 11 ? 1.737 -1.257 -0.724 1.00 98.46 11 A 1 ATOM 77 O O . LEU A 1 11 ? 2.284 -2.065 -1.472 1.00 98.02 11 A 1 ATOM 78 C CB . LEU A 1 11 ? 1.207 -1.878 1.643 1.00 97.90 11 A 1 ATOM 79 C CG . LEU A 1 11 ? 1.913 -2.805 2.629 1.00 92.65 11 A 1 ATOM 80 C CD1 . LEU A 1 11 ? 2.621 -3.919 1.875 1.00 88.85 11 A 1 ATOM 81 C CD2 . LEU A 1 11 ? 2.913 -2.021 3.469 1.00 89.69 11 A 1 ATOM 82 N N . ALA A 1 12 ? 0.733 -0.473 -1.124 1.00 98.51 12 A 1 ATOM 83 C CA . ALA A 1 12 ? 0.236 -0.523 -2.496 1.00 98.47 12 A 1 ATOM 84 C C . ALA A 1 12 ? 1.342 -0.139 -3.476 1.00 98.57 12 A 1 ATOM 85 O O . ALA A 1 12 ? 1.511 -0.780 -4.514 1.00 98.06 12 A 1 ATOM 86 C CB . ALA A 1 12 ? -0.954 0.418 -2.653 1.00 98.27 12 A 1 ATOM 87 N N . VAL A 1 13 ? 2.098 0.895 -3.154 1.00 98.60 13 A 1 ATOM 88 C CA . VAL A 1 13 ? 3.187 1.341 -4.020 1.00 98.53 13 A 1 ATOM 89 C C . VAL A 1 13 ? 4.263 0.271 -4.112 1.00 98.56 13 A 1 ATOM 90 O O . VAL A 1 13 ? 4.771 -0.022 -5.197 1.00 97.93 13 A 1 ATOM 91 C CB . VAL A 1 13 ? 3.793 2.650 -3.496 1.00 98.10 13 A 1 ATOM 92 C CG1 . VAL A 1 13 ? 5.005 3.039 -4.330 1.00 95.75 13 A 1 ATOM 93 C CG2 . VAL A 1 13 ? 2.750 3.752 -3.540 1.00 96.24 13 A 1 ATOM 94 N N . CYS A 1 14 ? 4.612 -0.326 -2.985 1.00 98.56 14 A 1 ATOM 95 C CA . CYS A 1 14 ? 5.633 -1.370 -2.964 1.00 98.53 14 A 1 ATOM 96 C C . CYS A 1 14 ? 5.219 -2.550 -3.835 1.00 98.57 14 A 1 ATOM 97 O O . CYS A 1 14 ? 6.034 -3.115 -4.553 1.00 98.06 14 A 1 ATOM 98 C CB . CYS A 1 14 ? 5.856 -1.841 -1.529 1.00 98.17 14 A 1 ATOM 99 S SG . CYS A 1 14 ? 6.695 -0.595 -0.526 1.00 95.26 14 A 1 ATOM 100 N N . SER A 1 15 ? 3.945 -2.926 -3.768 1.00 98.47 15 A 1 ATOM 101 C CA . SER A 1 15 ? 3.433 -4.043 -4.558 1.00 98.46 15 A 1 ATOM 102 C C . SER A 1 15 ? 3.501 -3.726 -6.049 1.00 98.44 15 A 1 ATOM 103 O O . SER A 1 15 ? 3.844 -4.584 -6.859 1.00 97.74 15 A 1 ATOM 104 C CB . SER A 1 15 ? 1.989 -4.350 -4.163 1.00 98.05 15 A 1 ATOM 105 O OG . SER A 1 15 ? 1.931 -4.764 -2.813 1.00 89.81 15 A 1 ATOM 106 N N . LEU A 1 16 ? 3.162 -2.494 -6.415 1.00 98.17 16 A 1 ATOM 107 C CA . LEU A 1 16 ? 3.189 -2.078 -7.816 1.00 97.98 16 A 1 ATOM 108 C C . LEU A 1 16 ? 4.620 -1.952 -8.322 1.00 97.98 16 A 1 ATOM 109 O O . LEU A 1 16 ? 4.908 -2.279 -9.472 1.00 96.95 16 A 1 ATOM 110 C CB . LEU A 1 16 ? 2.461 -0.738 -7.967 1.00 97.56 16 A 1 ATOM 111 C CG . LEU A 1 16 ? 0.954 -0.843 -7.755 1.00 93.98 16 A 1 ATOM 112 C CD1 . LEU A 1 16 ? 0.336 0.545 -7.692 1.00 88.19 16 A 1 ATOM 113 C CD2 . LEU A 1 16 ? 0.313 -1.649 -8.883 1.00 88.93 16 A 1 ATOM 114 N N . GLU A 1 17 ? 5.526 -1.474 -7.464 1.00 97.17 17 A 1 ATOM 115 C CA . GLU A 1 17 ? 6.935 -1.314 -7.839 1.00 96.59 17 A 1 ATOM 116 C C . GLU A 1 17 ? 7.574 -2.663 -8.125 1.00 95.88 17 A 1 ATOM 117 O O . GLU A 1 17 ? 8.434 -2.784 -8.994 1.00 90.79 17 A 1 ATOM 118 C CB . GLU A 1 17 ? 7.697 -0.599 -6.721 1.00 94.80 17 A 1 ATOM 119 C CG . GLU A 1 17 ? 7.333 0.876 -6.640 1.00 87.01 17 A 1 ATOM 120 C CD . GLU A 1 17 ? 7.806 1.609 -7.884 1.00 82.48 17 A 1 ATOM 121 O OE1 . GLU A 1 17 ? 8.961 1.418 -8.273 1.00 73.97 17 A 1 ATOM 122 O OE2 . GLU A 1 17 ? 7.013 2.365 -8.466 1.00 76.68 17 A 1 ATOM 123 N N . GLY A 1 18 ? 7.131 -3.683 -7.397 1.00 95.56 18 A 1 ATOM 124 C CA . GLY A 1 18 ? 7.666 -5.032 -7.581 1.00 93.26 18 A 1 ATOM 125 C C . GLY A 1 18 ? 8.876 -5.270 -6.719 1.00 89.64 18 A 1 ATOM 126 O O . GLY A 1 18 ? 8.735 -5.242 -5.482 1.00 83.89 18 A 1 ATOM 127 O OXT . GLY A 1 18 ? 9.943 -5.523 -7.284 1.00 89.90 18 A 1 #