# 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_spkb11537 # _entry.id spkb11537 # 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 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])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" "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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([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 THR 2 1 n LEU 3 1 n ARG 4 1 n LEU 5 1 n LEU 6 1 n VAL 7 1 n ALA 8 1 n ALA 9 1 n LEU 10 1 n CYS 11 1 n ALA 12 1 n GLY 13 1 n ILE 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 @ 2025-07-06 16:45:13)" _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 95.23 _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 86.01 1 1 A THR 2 2 93.93 1 2 A LEU 3 2 96.02 1 3 A ARG 4 2 91.21 1 4 A LEU 5 2 97.03 1 5 A LEU 6 2 96.62 1 6 A VAL 7 2 97.83 1 7 A ALA 8 2 98.26 1 8 A ALA 9 2 98.18 1 9 A LEU 10 2 96.94 1 10 A CYS 11 2 97.70 1 11 A ALA 12 2 98.21 1 12 A GLY 13 2 98.21 1 13 A ILE 14 2 95.70 1 14 A LEU 15 2 95.47 1 15 A ALA 16 2 92.84 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 THR . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n ARG . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n VAL . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n CYS . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n ILE . 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 ? -0.756 14.502 2.432 1.00 91.50 1 A 1 ATOM 2 C CA . MET A 1 1 ? 0.485 13.737 2.629 1.00 91.86 1 A 1 ATOM 3 C C . MET A 1 1 ? 0.280 12.667 3.702 1.00 93.44 1 A 1 ATOM 4 O O . MET A 1 1 ? 0.067 12.986 4.865 1.00 91.03 1 A 1 ATOM 5 C CB . MET A 1 1 ? 1.626 14.678 3.012 1.00 87.93 1 A 1 ATOM 6 C CG . MET A 1 1 ? 1.280 15.618 4.157 1.00 82.37 1 A 1 ATOM 7 S SD . MET A 1 1 ? 2.481 16.958 4.319 1.00 80.26 1 A 1 ATOM 8 C CE . MET A 1 1 ? 1.701 18.192 3.295 1.00 69.70 1 A 1 ATOM 9 N N . THR A 1 2 ? 0.335 11.406 3.295 1.00 96.05 2 A 1 ATOM 10 C CA . THR A 1 2 ? 0.147 10.290 4.218 1.00 96.46 2 A 1 ATOM 11 C C . THR A 1 2 ? 1.029 9.109 3.820 1.00 97.11 2 A 1 ATOM 12 O O . THR A 1 2 ? 1.529 9.048 2.690 1.00 95.95 2 A 1 ATOM 13 C CB . THR A 1 2 ? -1.330 9.877 4.252 1.00 95.09 2 A 1 ATOM 14 O OG1 . THR A 1 2 ? -1.494 8.780 5.146 1.00 88.49 2 A 1 ATOM 15 C CG2 . THR A 1 2 ? -1.837 9.475 2.874 1.00 88.36 2 A 1 ATOM 16 N N . LEU A 1 3 ? 1.211 8.172 4.748 1.00 97.60 3 A 1 ATOM 17 C CA . LEU A 1 3 ? 2.026 6.977 4.519 1.00 97.73 3 A 1 ATOM 18 C C . LEU A 1 3 ? 1.177 5.824 3.976 1.00 98.04 3 A 1 ATOM 19 O O . LEU A 1 3 ? 1.538 4.654 4.112 1.00 97.47 3 A 1 ATOM 20 C CB . LEU A 1 3 ? 2.715 6.578 5.826 1.00 97.37 3 A 1 ATOM 21 C CG . LEU A 1 3 ? 3.875 7.485 6.223 1.00 95.30 3 A 1 ATOM 22 C CD1 . LEU A 1 3 ? 3.844 7.781 7.713 1.00 93.01 3 A 1 ATOM 23 C CD2 . LEU A 1 3 ? 5.200 6.839 5.840 1.00 91.63 3 A 1 ATOM 24 N N . ARG A 1 4 ? 0.043 6.171 3.376 1.00 97.79 4 A 1 ATOM 25 C CA . ARG A 1 4 ? -0.882 5.178 2.824 1.00 97.89 4 A 1 ATOM 26 C C . ARG A 1 4 ? -0.242 4.384 1.694 1.00 98.19 4 A 1 ATOM 27 O O . ARG A 1 4 ? -0.596 3.225 1.478 1.00 97.81 4 A 1 ATOM 28 C CB . ARG A 1 4 ? -2.150 5.874 2.316 1.00 97.32 4 A 1 ATOM 29 C CG . ARG A 1 4 ? -3.035 6.385 3.436 1.00 93.68 4 A 1 ATOM 30 C CD . ARG A 1 4 ? -4.261 5.497 3.613 1.00 91.46 4 A 1 ATOM 31 N NE . ARG A 1 4 ? -4.257 4.819 4.903 1.00 86.73 4 A 1 ATOM 32 C CZ . ARG A 1 4 ? -5.368 4.429 5.543 1.00 85.19 4 A 1 ATOM 33 N NH1 . ARG A 1 4 ? -6.560 4.653 5.031 1.00 77.85 4 A 1 ATOM 34 N NH2 . ARG A 1 4 ? -5.272 3.809 6.706 1.00 79.42 4 A 1 ATOM 35 N N . LEU A 1 5 ? 0.718 4.997 0.993 1.00 98.13 5 A 1 ATOM 36 C CA . LEU A 1 5 ? 1.402 4.334 -0.114 1.00 98.22 5 A 1 ATOM 37 C C . LEU A 1 5 ? 2.157 3.095 0.367 1.00 98.40 5 A 1 ATOM 38 O O . LEU A 1 5 ? 2.093 2.038 -0.265 1.00 98.25 5 A 1 ATOM 39 C CB . LEU A 1 5 ? 2.365 5.315 -0.785 1.00 98.10 5 A 1 ATOM 40 C CG . LEU A 1 5 ? 1.680 6.380 -1.644 1.00 96.39 5 A 1 ATOM 41 C CD1 . LEU A 1 5 ? 2.578 7.593 -1.808 1.00 94.67 5 A 1 ATOM 42 C CD2 . LEU A 1 5 ? 1.321 5.802 -3.008 1.00 94.08 5 A 1 ATOM 43 N N . LEU A 1 6 ? 2.867 3.239 1.497 1.00 98.07 6 A 1 ATOM 44 C CA . LEU A 1 6 ? 3.618 2.126 2.072 1.00 98.13 6 A 1 ATOM 45 C C . LEU A 1 6 ? 2.683 1.079 2.664 1.00 98.37 6 A 1 ATOM 46 O O . LEU A 1 6 ? 2.882 -0.123 2.467 1.00 98.29 6 A 1 ATOM 47 C CB . LEU A 1 6 ? 4.575 2.650 3.147 1.00 98.07 6 A 1 ATOM 48 C CG . LEU A 1 6 ? 5.894 3.191 2.600 1.00 95.15 6 A 1 ATOM 49 C CD1 . LEU A 1 6 ? 6.491 4.220 3.544 1.00 93.42 6 A 1 ATOM 50 C CD2 . LEU A 1 6 ? 6.880 2.047 2.384 1.00 93.46 6 A 1 ATOM 51 N N . VAL A 1 7 ? 1.663 1.550 3.381 1.00 98.37 7 A 1 ATOM 52 C CA . VAL A 1 7 ? 0.688 0.659 4.009 1.00 98.38 7 A 1 ATOM 53 C C . VAL A 1 7 ? -0.171 -0.028 2.950 1.00 98.45 7 A 1 ATOM 54 O O . VAL A 1 7 ? -0.507 -1.208 3.085 1.00 98.31 7 A 1 ATOM 55 C CB . VAL A 1 7 ? -0.201 1.427 5.011 1.00 98.10 7 A 1 ATOM 56 C CG1 . VAL A 1 7 ? -1.181 0.494 5.702 1.00 96.53 7 A 1 ATOM 57 C CG2 . VAL A 1 7 ? 0.656 2.137 6.053 1.00 96.69 7 A 1 ATOM 58 N N . ALA A 1 8 ? -0.518 0.707 1.908 1.00 98.41 8 A 1 ATOM 59 C CA . ALA A 1 8 ? -1.348 0.177 0.827 1.00 98.32 8 A 1 ATOM 60 C C . ALA A 1 8 ? -0.648 -0.983 0.126 1.00 98.44 8 A 1 ATOM 61 O O . ALA A 1 8 ? -1.281 -1.974 -0.234 1.00 98.12 8 A 1 ATOM 62 C CB . ALA A 1 8 ? -1.667 1.279 -0.174 1.00 98.00 8 A 1 ATOM 63 N N . ALA A 1 9 ? 0.666 -0.860 -0.051 1.00 98.36 9 A 1 ATOM 64 C CA . ALA A 1 9 ? 1.457 -1.905 -0.694 1.00 98.24 9 A 1 ATOM 65 C C . ALA A 1 9 ? 1.445 -3.184 0.135 1.00 98.40 9 A 1 ATOM 66 O O . ALA A 1 9 ? 1.344 -4.286 -0.410 1.00 97.99 9 A 1 ATOM 67 C CB . ALA A 1 9 ? 2.888 -1.416 -0.892 1.00 97.92 9 A 1 ATOM 68 N N . LEU A 1 10 ? 1.535 -3.024 1.459 1.00 98.28 10 A 1 ATOM 69 C CA . LEU A 1 10 ? 1.515 -4.162 2.373 1.00 98.24 10 A 1 ATOM 70 C C . LEU A 1 10 ? 0.137 -4.811 2.388 1.00 98.41 10 A 1 ATOM 71 O O . LEU A 1 10 ? 0.022 -6.039 2.350 1.00 98.17 10 A 1 ATOM 72 C CB . LEU A 1 10 ? 1.901 -3.710 3.786 1.00 98.07 10 A 1 ATOM 73 C CG . LEU A 1 10 ? 3.093 -4.461 4.371 1.00 96.15 10 A 1 ATOM 74 C CD1 . LEU A 1 10 ? 4.376 -3.651 4.212 1.00 94.06 10 A 1 ATOM 75 C CD2 . LEU A 1 10 ? 2.857 -4.783 5.833 1.00 94.13 10 A 1 ATOM 76 N N . CYS A 1 11 ? -0.903 -3.980 2.434 1.00 98.42 11 A 1 ATOM 77 C CA . CYS A 1 11 ? -2.284 -4.458 2.455 1.00 98.38 11 A 1 ATOM 78 C C . CYS A 1 11 ? -2.625 -5.191 1.158 1.00 98.43 11 A 1 ATOM 79 O O . CYS A 1 11 ? -3.313 -6.211 1.175 1.00 98.01 11 A 1 ATOM 80 C CB . CYS A 1 11 ? -3.243 -3.286 2.672 1.00 98.04 11 A 1 ATOM 81 S SG . CYS A 1 11 ? -4.390 -3.551 4.037 1.00 94.94 11 A 1 ATOM 82 N N . ALA A 1 12 ? -2.139 -4.664 0.048 1.00 98.40 12 A 1 ATOM 83 C CA . ALA A 1 12 ? -2.382 -5.268 -1.261 1.00 98.34 12 A 1 ATOM 84 C C . ALA A 1 12 ? -1.723 -6.641 -1.360 1.00 98.51 12 A 1 ATOM 85 O O . ALA A 1 12 ? -2.275 -7.560 -1.966 1.00 98.00 12 A 1 ATOM 86 C CB . ALA A 1 12 ? -1.856 -4.348 -2.352 1.00 97.81 12 A 1 ATOM 87 N N . GLY A 1 13 ? -0.548 -6.776 -0.762 1.00 98.24 13 A 1 ATOM 88 C CA . GLY A 1 13 ? 0.179 -8.041 -0.756 1.00 98.18 13 A 1 ATOM 89 C C . GLY A 1 13 ? -0.507 -9.102 0.083 1.00 98.40 13 A 1 ATOM 90 O O . GLY A 1 13 ? -0.459 -10.287 -0.241 1.00 98.00 13 A 1 ATOM 91 N N . ILE A 1 14 ? -1.151 -8.672 1.165 1.00 97.76 14 A 1 ATOM 92 C CA . ILE A 1 14 ? -1.866 -9.583 2.057 1.00 97.68 14 A 1 ATOM 93 C C . ILE A 1 14 ? -3.092 -10.170 1.360 1.00 97.92 14 A 1 ATOM 94 O O . ILE A 1 14 ? -3.381 -11.364 1.490 1.00 97.12 14 A 1 ATOM 95 C CB . ILE A 1 14 ? -2.281 -8.867 3.362 1.00 97.05 14 A 1 ATOM 96 C CG1 . ILE A 1 14 ? -1.049 -8.425 4.157 1.00 94.91 14 A 1 ATOM 97 C CG2 . ILE A 1 14 ? -3.146 -9.789 4.230 1.00 94.13 14 A 1 ATOM 98 C CD1 . ILE A 1 14 ? -1.325 -7.276 5.105 1.00 89.00 14 A 1 ATOM 99 N N . LEU A 1 15 ? -3.817 -9.316 0.629 1.00 97.70 15 A 1 ATOM 100 C CA . LEU A 1 15 ? -5.012 -9.746 -0.090 1.00 97.57 15 A 1 ATOM 101 C C . LEU A 1 15 ? -4.663 -10.611 -1.295 1.00 97.76 15 A 1 ATOM 102 O O . LEU A 1 15 ? -5.441 -11.493 -1.678 1.00 96.96 15 A 1 ATOM 103 C CB . LEU A 1 15 ? -5.826 -8.527 -0.527 1.00 96.94 15 A 1 ATOM 104 C CG . LEU A 1 15 ? -6.774 -7.987 0.542 1.00 94.98 15 A 1 ATOM 105 C CD1 . LEU A 1 15 ? -7.167 -6.552 0.238 1.00 91.68 15 A 1 ATOM 106 C CD2 . LEU A 1 15 ? -8.011 -8.868 0.644 1.00 90.21 15 A 1 ATOM 107 N N . ALA A 1 16 ? -3.500 -10.374 -1.883 1.00 96.65 16 A 1 ATOM 108 C CA . ALA A 1 16 ? -3.047 -11.113 -3.058 1.00 95.59 16 A 1 ATOM 109 C C . ALA A 1 16 ? -1.787 -11.909 -2.753 1.00 95.06 16 A 1 ATOM 110 O O . ALA A 1 16 ? -0.777 -11.303 -2.365 1.00 91.60 16 A 1 ATOM 111 C CB . ALA A 1 16 ? -2.810 -10.157 -4.215 1.00 93.27 16 A 1 ATOM 112 O OXT . ALA A 1 16 ? -1.801 -13.141 -2.919 1.00 84.89 16 A 1 #