# 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_spkb43193 # _entry.id spkb43193 # 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" "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" "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 ILE 5 1 n LEU 6 1 n ALA 7 1 n CYS 8 1 n LEU 9 1 n VAL 10 1 n ALA 11 1 n LEU 12 1 n ALA 13 1 n LEU 14 1 n ALA 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 @ 2025-07-03 20:06:32)" _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 96.37 _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 91.61 1 1 A LYS 2 2 93.90 1 2 A VAL 3 2 97.76 1 3 A LEU 4 2 96.91 1 4 A ILE 5 2 97.71 1 5 A LEU 6 2 96.59 1 6 A ALA 7 2 98.53 1 7 A CYS 8 2 97.84 1 8 A LEU 9 2 97.32 1 9 A VAL 10 2 98.00 1 10 A ALA 11 2 98.48 1 11 A LEU 12 2 96.07 1 12 A ALA 13 2 98.08 1 13 A LEU 14 2 95.68 1 14 A ALA 15 2 93.76 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 LYS . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n CYS . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ALA . 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 ? 1.936 10.106 2.147 1.00 95.82 1 A 1 ATOM 2 C CA . MET A 1 1 ? 0.520 9.685 2.235 1.00 96.32 1 A 1 ATOM 3 C C . MET A 1 1 ? 0.401 8.250 2.742 1.00 96.80 1 A 1 ATOM 4 O O . MET A 1 1 ? 1.216 7.403 2.408 1.00 95.36 1 A 1 ATOM 5 C CB . MET A 1 1 ? -0.130 9.778 0.858 1.00 94.48 1 A 1 ATOM 6 C CG . MET A 1 1 ? -0.682 11.166 0.576 1.00 91.00 1 A 1 ATOM 7 S SD . MET A 1 1 ? -1.613 11.204 -0.957 1.00 86.89 1 A 1 ATOM 8 C CE . MET A 1 1 ? -1.942 12.953 -1.090 1.00 76.22 1 A 1 ATOM 9 N N . LYS A 1 2 ? -0.612 8.001 3.547 1.00 97.42 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -0.846 6.661 4.099 1.00 97.86 2 A 1 ATOM 11 C C . LYS A 1 2 ? -1.537 5.765 3.074 1.00 98.19 2 A 1 ATOM 12 O O . LYS A 1 2 ? -1.396 4.545 3.107 1.00 97.92 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -1.706 6.770 5.351 1.00 97.37 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -1.073 7.606 6.442 1.00 94.51 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -2.061 7.897 7.549 1.00 91.75 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -1.438 8.769 8.619 1.00 87.65 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -1.348 10.172 8.170 1.00 82.44 2 A 1 ATOM 18 N N . VAL A 1 3 ? -2.281 6.374 2.193 1.00 98.26 3 A 1 ATOM 19 C CA . VAL A 1 3 ? -3.014 5.638 1.162 1.00 98.42 3 A 1 ATOM 20 C C . VAL A 1 3 ? -2.049 4.894 0.245 1.00 98.58 3 A 1 ATOM 21 O O . VAL A 1 3 ? -2.309 3.761 -0.172 1.00 98.35 3 A 1 ATOM 22 C CB . VAL A 1 3 ? -3.884 6.588 0.320 1.00 98.11 3 A 1 ATOM 23 C CG1 . VAL A 1 3 ? -4.960 5.802 -0.405 1.00 96.47 3 A 1 ATOM 24 C CG2 . VAL A 1 3 ? -4.513 7.668 1.180 1.00 96.12 3 A 1 ATOM 25 N N . LEU A 1 4 ? -0.951 5.545 -0.071 1.00 98.41 4 A 1 ATOM 26 C CA . LEU A 1 4 ? 0.056 4.950 -0.947 1.00 98.48 4 A 1 ATOM 27 C C . LEU A 1 4 ? 0.637 3.689 -0.321 1.00 98.57 4 A 1 ATOM 28 O O . LEU A 1 4 ? 0.845 2.679 -0.995 1.00 98.40 4 A 1 ATOM 29 C CB . LEU A 1 4 ? 1.173 5.963 -1.214 1.00 98.35 4 A 1 ATOM 30 C CG . LEU A 1 4 ? 1.112 6.589 -2.603 1.00 96.12 4 A 1 ATOM 31 C CD1 . LEU A 1 4 ? 0.152 7.758 -2.632 1.00 93.66 4 A 1 ATOM 32 C CD2 . LEU A 1 4 ? 2.502 7.034 -3.037 1.00 93.31 4 A 1 ATOM 33 N N . ILE A 1 5 ? 0.894 3.759 0.966 1.00 98.35 5 A 1 ATOM 34 C CA . ILE A 1 5 ? 1.448 2.630 1.702 1.00 98.28 5 A 1 ATOM 35 C C . ILE A 1 5 ? 0.477 1.457 1.675 1.00 98.32 5 A 1 ATOM 36 O O . ILE A 1 5 ? 0.873 0.303 1.508 1.00 98.24 5 A 1 ATOM 37 C CB . ILE A 1 5 ? 1.740 3.024 3.159 1.00 98.29 5 A 1 ATOM 38 C CG1 . ILE A 1 5 ? 2.514 4.350 3.224 1.00 97.55 5 A 1 ATOM 39 C CG2 . ILE A 1 5 ? 2.518 1.911 3.853 1.00 97.32 5 A 1 ATOM 40 C CD1 . ILE A 1 5 ? 3.847 4.286 2.504 1.00 95.36 5 A 1 ATOM 41 N N . LEU A 1 6 ? -0.778 1.771 1.867 1.00 98.53 6 A 1 ATOM 42 C CA . LEU A 1 6 ? -1.820 0.751 1.884 1.00 98.49 6 A 1 ATOM 43 C C . LEU A 1 6 ? -1.919 0.064 0.529 1.00 98.58 6 A 1 ATOM 44 O O . LEU A 1 6 ? -2.012 -1.161 0.439 1.00 98.51 6 A 1 ATOM 45 C CB . LEU A 1 6 ? -3.166 1.391 2.244 1.00 98.32 6 A 1 ATOM 46 C CG . LEU A 1 6 ? -3.723 0.974 3.597 1.00 94.08 6 A 1 ATOM 47 C CD1 . LEU A 1 6 ? -3.986 -0.519 3.623 1.00 92.77 6 A 1 ATOM 48 C CD2 . LEU A 1 6 ? -2.783 1.379 4.708 1.00 93.42 6 A 1 ATOM 49 N N . ALA A 1 7 ? -1.914 0.875 -0.518 1.00 98.55 7 A 1 ATOM 50 C CA . ALA A 1 7 ? -2.010 0.353 -1.878 1.00 98.55 7 A 1 ATOM 51 C C . ALA A 1 7 ? -0.828 -0.556 -2.196 1.00 98.65 7 A 1 ATOM 52 O O . ALA A 1 7 ? -0.989 -1.612 -2.809 1.00 98.48 7 A 1 ATOM 53 C CB . ALA A 1 7 ? -2.067 1.510 -2.868 1.00 98.40 7 A 1 ATOM 54 N N . CYS A 1 8 ? 0.340 -0.144 -1.770 1.00 98.28 8 A 1 ATOM 55 C CA . CYS A 1 8 ? 1.555 -0.914 -2.014 1.00 98.34 8 A 1 ATOM 56 C C . CYS A 1 8 ? 1.520 -2.237 -1.257 1.00 98.45 8 A 1 ATOM 57 O O . CYS A 1 8 ? 1.908 -3.277 -1.785 1.00 98.15 8 A 1 ATOM 58 C CB . CYS A 1 8 ? 2.772 -0.101 -1.584 1.00 98.17 8 A 1 ATOM 59 S SG . CYS A 1 8 ? 4.313 -0.827 -2.157 1.00 95.63 8 A 1 ATOM 60 N N . LEU A 1 9 ? 1.057 -2.179 -0.032 1.00 98.42 9 A 1 ATOM 61 C CA . LEU A 1 9 ? 0.963 -3.369 0.806 1.00 98.46 9 A 1 ATOM 62 C C . LEU A 1 9 ? -0.009 -4.380 0.217 1.00 98.62 9 A 1 ATOM 63 O O . LEU A 1 9 ? 0.278 -5.576 0.163 1.00 98.50 9 A 1 ATOM 64 C CB . LEU A 1 9 ? 0.502 -2.972 2.208 1.00 98.29 9 A 1 ATOM 65 C CG . LEU A 1 9 ? 1.304 -3.647 3.306 1.00 96.67 9 A 1 ATOM 66 C CD1 . LEU A 1 9 ? 2.567 -2.856 3.591 1.00 94.79 9 A 1 ATOM 67 C CD2 . LEU A 1 9 ? 0.471 -3.790 4.565 1.00 94.80 9 A 1 ATOM 68 N N . VAL A 1 10 ? -1.145 -3.890 -0.211 1.00 98.54 10 A 1 ATOM 69 C CA . VAL A 1 10 ? -2.172 -4.748 -0.797 1.00 98.49 10 A 1 ATOM 70 C C . VAL A 1 10 ? -1.659 -5.408 -2.064 1.00 98.60 10 A 1 ATOM 71 O O . VAL A 1 10 ? -1.866 -6.603 -2.284 1.00 98.47 10 A 1 ATOM 72 C CB . VAL A 1 10 ? -3.436 -3.943 -1.117 1.00 98.22 10 A 1 ATOM 73 C CG1 . VAL A 1 10 ? -4.453 -4.813 -1.836 1.00 96.79 10 A 1 ATOM 74 C CG2 . VAL A 1 10 ? -4.034 -3.381 0.158 1.00 96.89 10 A 1 ATOM 75 N N . ALA A 1 11 ? -1.011 -4.622 -2.898 1.00 98.53 11 A 1 ATOM 76 C CA . ALA A 1 11 ? -0.475 -5.130 -4.154 1.00 98.55 11 A 1 ATOM 77 C C . ALA A 1 11 ? 0.596 -6.183 -3.899 1.00 98.66 11 A 1 ATOM 78 O O . ALA A 1 11 ? 0.666 -7.192 -4.599 1.00 98.37 11 A 1 ATOM 79 C CB . ALA A 1 11 ? 0.101 -3.982 -4.967 1.00 98.29 11 A 1 ATOM 80 N N . LEU A 1 12 ? 1.417 -5.944 -2.903 1.00 98.46 12 A 1 ATOM 81 C CA . LEU A 1 12 ? 2.485 -6.869 -2.548 1.00 98.35 12 A 1 ATOM 82 C C . LEU A 1 12 ? 1.922 -8.182 -2.037 1.00 98.49 12 A 1 ATOM 83 O O . LEU A 1 12 ? 2.370 -9.258 -2.433 1.00 98.13 12 A 1 ATOM 84 C CB . LEU A 1 12 ? 3.375 -6.247 -1.475 1.00 97.95 12 A 1 ATOM 85 C CG . LEU A 1 12 ? 4.710 -6.958 -1.315 1.00 94.20 12 A 1 ATOM 86 C CD1 . LEU A 1 12 ? 5.691 -6.452 -2.361 1.00 91.41 12 A 1 ATOM 87 C CD2 . LEU A 1 12 ? 5.265 -6.748 0.077 1.00 91.60 12 A 1 ATOM 88 N N . ALA A 1 13 ? 0.955 -8.092 -1.161 1.00 98.20 13 A 1 ATOM 89 C CA . ALA A 1 13 ? 0.327 -9.272 -0.580 1.00 98.21 13 A 1 ATOM 90 C C . ALA A 1 13 ? -0.457 -10.051 -1.623 1.00 98.39 13 A 1 ATOM 91 O O . ALA A 1 13 ? -0.530 -11.278 -1.573 1.00 97.85 13 A 1 ATOM 92 C CB . ALA A 1 13 ? -0.592 -8.858 0.559 1.00 97.77 13 A 1 ATOM 93 N N . LEU A 1 14 ? -1.055 -9.329 -2.548 1.00 98.16 14 A 1 ATOM 94 C CA . LEU A 1 14 ? -1.850 -9.945 -3.603 1.00 98.02 14 A 1 ATOM 95 C C . LEU A 1 14 ? -0.978 -10.782 -4.521 1.00 98.12 14 A 1 ATOM 96 O O . LEU A 1 14 ? -1.315 -11.924 -4.846 1.00 97.34 14 A 1 ATOM 97 C CB . LEU A 1 14 ? -2.568 -8.869 -4.412 1.00 97.35 14 A 1 ATOM 98 C CG . LEU A 1 14 ? -3.902 -9.330 -4.978 1.00 94.42 14 A 1 ATOM 99 C CD1 . LEU A 1 14 ? -4.975 -8.293 -4.716 1.00 91.55 14 A 1 ATOM 100 C CD2 . LEU A 1 14 ? -3.782 -9.600 -6.468 1.00 90.49 14 A 1 ATOM 101 N N . ALA A 1 15 ? 0.121 -10.216 -4.946 1.00 97.30 15 A 1 ATOM 102 C CA . ALA A 1 15 ? 1.043 -10.900 -5.843 1.00 96.24 15 A 1 ATOM 103 C C . ALA A 1 15 ? 1.806 -11.976 -5.091 1.00 95.71 15 A 1 ATOM 104 O O . ALA A 1 15 ? 1.669 -13.170 -5.437 1.00 93.08 15 A 1 ATOM 105 C CB . ALA A 1 15 ? 2.005 -9.894 -6.467 1.00 94.11 15 A 1 ATOM 106 O OXT . ALA A 1 15 ? 2.540 -11.629 -4.179 1.00 86.13 15 A 1 #