# 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_spkb21726 # _entry.id spkb21726 # 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 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[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" "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 GLN 2 1 n GLN 3 1 n ALA 4 1 n GLY 5 1 n LEU 6 1 n THR 7 1 n LEU 8 1 n MET 9 1 n ALA 10 1 n VAL 11 1 n ALA 12 1 n VAL 13 1 n CYS 14 1 n VAL 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 @ 2025-07-07 05:08:19)" _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 92.83 _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 85.00 1 1 A GLN 2 2 82.76 1 2 A GLN 3 2 84.72 1 3 A ALA 4 2 95.40 1 4 A GLY 5 2 95.89 1 5 A LEU 6 2 94.51 1 6 A THR 7 2 95.64 1 7 A LEU 8 2 95.06 1 8 A MET 9 2 92.16 1 9 A ALA 10 2 97.02 1 10 A VAL 11 2 96.69 1 11 A ALA 12 2 97.79 1 12 A VAL 13 2 96.83 1 13 A CYS 14 2 97.02 1 14 A VAL 15 2 95.88 1 15 A ALA 16 2 94.28 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 GLN . 2 A 2 A 3 1 n GLN . 3 A 3 A 4 1 n ALA . 4 A 4 A 5 1 n GLY . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n THR . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n MET . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n VAL . 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 VAL . 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 ? -2.993 12.771 0.874 1.00 89.67 1 A 1 ATOM 2 C CA . MET A 1 1 ? -2.612 11.487 0.262 1.00 89.69 1 A 1 ATOM 3 C C . MET A 1 1 ? -1.803 10.647 1.241 1.00 91.33 1 A 1 ATOM 4 O O . MET A 1 1 ? -0.639 10.350 1.008 1.00 89.04 1 A 1 ATOM 5 C CB . MET A 1 1 ? -1.773 11.745 -0.991 1.00 86.54 1 A 1 ATOM 6 C CG . MET A 1 1 ? -2.547 12.490 -2.045 1.00 84.35 1 A 1 ATOM 7 S SD . MET A 1 1 ? -1.595 12.754 -3.552 1.00 80.34 1 A 1 ATOM 8 C CE . MET A 1 1 ? -0.829 14.305 -3.177 1.00 69.06 1 A 1 ATOM 9 N N . GLN A 1 2 ? -2.421 10.290 2.332 1.00 86.37 2 A 1 ATOM 10 C CA . GLN A 1 2 ? -1.768 9.496 3.376 1.00 89.64 2 A 1 ATOM 11 C C . GLN A 1 2 ? -2.210 8.037 3.318 1.00 91.26 2 A 1 ATOM 12 O O . GLN A 1 2 ? -1.886 7.249 4.200 1.00 88.29 2 A 1 ATOM 13 C CB . GLN A 1 2 ? -2.107 10.092 4.740 1.00 86.34 2 A 1 ATOM 14 C CG . GLN A 1 2 ? -3.600 10.171 4.971 1.00 81.17 2 A 1 ATOM 15 C CD . GLN A 1 2 ? -3.930 10.798 6.312 1.00 78.79 2 A 1 ATOM 16 O OE1 . GLN A 1 2 ? -4.445 10.141 7.197 1.00 71.80 2 A 1 ATOM 17 N NE2 . GLN A 1 2 ? -3.637 12.073 6.476 1.00 71.22 2 A 1 ATOM 18 N N . GLN A 1 3 ? -2.953 7.685 2.289 1.00 89.59 3 A 1 ATOM 19 C CA . GLN A 1 3 ? -3.468 6.325 2.152 1.00 92.95 3 A 1 ATOM 20 C C . GLN A 1 3 ? -2.630 5.514 1.170 1.00 94.68 3 A 1 ATOM 21 O O . GLN A 1 3 ? -2.962 4.374 0.850 1.00 92.82 3 A 1 ATOM 22 C CB . GLN A 1 3 ? -4.920 6.368 1.688 1.00 89.79 3 A 1 ATOM 23 C CG . GLN A 1 3 ? -5.710 5.181 2.194 1.00 81.37 3 A 1 ATOM 24 C CD . GLN A 1 3 ? -7.149 5.203 1.728 1.00 77.95 3 A 1 ATOM 25 O OE1 . GLN A 1 3 ? -7.453 5.665 0.638 1.00 72.92 3 A 1 ATOM 26 N NE2 . GLN A 1 3 ? -8.056 4.700 2.539 1.00 70.39 3 A 1 ATOM 27 N N . ALA A 1 4 ? -1.559 6.085 0.696 1.00 94.71 4 A 1 ATOM 28 C CA . ALA A 1 4 ? -0.680 5.409 -0.257 1.00 95.55 4 A 1 ATOM 29 C C . ALA A 1 4 ? 0.054 4.248 0.401 1.00 96.67 4 A 1 ATOM 30 O O . ALA A 1 4 ? 0.473 3.306 -0.267 1.00 95.86 4 A 1 ATOM 31 C CB . ALA A 1 4 ? 0.319 6.409 -0.820 1.00 94.23 4 A 1 ATOM 32 N N . GLY A 1 5 ? 0.207 4.328 1.715 1.00 94.97 5 A 1 ATOM 33 C CA . GLY A 1 5 ? 0.891 3.275 2.458 1.00 95.52 5 A 1 ATOM 34 C C . GLY A 1 5 ? 0.164 1.950 2.385 1.00 96.61 5 A 1 ATOM 35 O O . GLY A 1 5 ? 0.760 0.917 2.091 1.00 96.46 5 A 1 ATOM 36 N N . LEU A 1 6 ? -1.136 1.963 2.652 1.00 95.58 6 A 1 ATOM 37 C CA . LEU A 1 6 ? -1.923 0.734 2.618 1.00 96.24 6 A 1 ATOM 38 C C . LEU A 1 6 ? -2.021 0.181 1.203 1.00 97.09 6 A 1 ATOM 39 O O . LEU A 1 6 ? -2.153 -1.026 1.005 1.00 96.70 6 A 1 ATOM 40 C CB . LEU A 1 6 ? -3.314 0.995 3.194 1.00 95.86 6 A 1 ATOM 41 C CG . LEU A 1 6 ? -4.120 2.040 2.427 1.00 93.49 6 A 1 ATOM 42 C CD1 . LEU A 1 6 ? -4.986 1.375 1.365 1.00 91.28 6 A 1 ATOM 43 C CD2 . LEU A 1 6 ? -4.995 2.805 3.405 1.00 89.87 6 A 1 ATOM 44 N N . THR A 1 7 ? -1.966 1.065 0.220 1.00 96.47 7 A 1 ATOM 45 C CA . THR A 1 7 ? -2.034 0.644 -1.180 1.00 96.90 7 A 1 ATOM 46 C C . THR A 1 7 ? -0.819 -0.208 -1.523 1.00 97.60 7 A 1 ATOM 47 O O . THR A 1 7 ? -0.933 -1.256 -2.156 1.00 97.48 7 A 1 ATOM 48 C CB . THR A 1 7 ? -2.079 1.856 -2.115 1.00 96.45 7 A 1 ATOM 49 O OG1 . THR A 1 7 ? -3.162 2.703 -1.747 1.00 92.99 7 A 1 ATOM 50 C CG2 . THR A 1 7 ? -2.264 1.405 -3.557 1.00 91.62 7 A 1 ATOM 51 N N . LEU A 1 8 ? 0.339 0.241 -1.092 1.00 96.39 8 A 1 ATOM 52 C CA . LEU A 1 8 ? 1.576 -0.489 -1.346 1.00 96.68 8 A 1 ATOM 53 C C . LEU A 1 8 ? 1.622 -1.763 -0.514 1.00 97.45 8 A 1 ATOM 54 O O . LEU A 1 8 ? 2.194 -2.768 -0.929 1.00 97.41 8 A 1 ATOM 55 C CB . LEU A 1 8 ? 2.769 0.404 -1.006 1.00 96.30 8 A 1 ATOM 56 C CG . LEU A 1 8 ? 2.982 1.544 -2.001 1.00 93.32 8 A 1 ATOM 57 C CD1 . LEU A 1 8 ? 4.021 2.515 -1.466 1.00 91.68 8 A 1 ATOM 58 C CD2 . LEU A 1 8 ? 3.422 0.997 -3.351 1.00 91.22 8 A 1 ATOM 59 N N . MET A 1 9 ? 1.020 -1.717 0.652 1.00 96.04 9 A 1 ATOM 60 C CA . MET A 1 9 ? 0.974 -2.876 1.543 1.00 96.21 9 A 1 ATOM 61 C C . MET A 1 9 ? 0.214 -4.021 0.887 1.00 97.19 9 A 1 ATOM 62 O O . MET A 1 9 ? 0.664 -5.163 0.883 1.00 96.90 9 A 1 ATOM 63 C CB . MET A 1 9 ? 0.302 -2.481 2.853 1.00 95.38 9 A 1 ATOM 64 C CG . MET A 1 9 ? 1.167 -1.541 3.673 1.00 91.25 9 A 1 ATOM 65 S SD . MET A 1 9 ? 1.964 -2.386 5.027 1.00 86.38 9 A 1 ATOM 66 C CE . MET A 1 9 ? 1.547 -1.275 6.375 1.00 77.94 9 A 1 ATOM 67 N N . ALA A 1 10 ? -0.938 -3.702 0.328 1.00 96.50 10 A 1 ATOM 68 C CA . ALA A 1 10 ? -1.757 -4.708 -0.341 1.00 97.01 10 A 1 ATOM 69 C C . ALA A 1 10 ? -1.031 -5.276 -1.555 1.00 97.78 10 A 1 ATOM 70 O O . ALA A 1 10 ? -1.078 -6.477 -1.814 1.00 97.46 10 A 1 ATOM 71 C CB . ALA A 1 10 ? -3.085 -4.093 -0.767 1.00 96.36 10 A 1 ATOM 72 N N . VAL A 1 11 ? -0.359 -4.417 -2.288 1.00 97.30 11 A 1 ATOM 73 C CA . VAL A 1 11 ? 0.388 -4.841 -3.473 1.00 97.40 11 A 1 ATOM 74 C C . VAL A 1 11 ? 1.553 -5.734 -3.073 1.00 97.89 11 A 1 ATOM 75 O O . VAL A 1 11 ? 1.840 -6.736 -3.728 1.00 97.65 11 A 1 ATOM 76 C CB . VAL A 1 11 ? 0.912 -3.625 -4.252 1.00 96.78 11 A 1 ATOM 77 C CG1 . VAL A 1 11 ? 1.760 -4.070 -5.437 1.00 94.81 11 A 1 ATOM 78 C CG2 . VAL A 1 11 ? -0.251 -2.771 -4.736 1.00 94.98 11 A 1 ATOM 79 N N . ALA A 1 12 ? 2.223 -5.367 -2.001 1.00 97.82 12 A 1 ATOM 80 C CA . ALA A 1 12 ? 3.366 -6.138 -1.519 1.00 97.85 12 A 1 ATOM 81 C C . ALA A 1 12 ? 2.942 -7.553 -1.135 1.00 98.13 12 A 1 ATOM 82 O O . ALA A 1 12 ? 3.648 -8.521 -1.417 1.00 97.74 12 A 1 ATOM 83 C CB . ALA A 1 12 ? 3.994 -5.436 -0.322 1.00 97.41 12 A 1 ATOM 84 N N . VAL A 1 13 ? 1.803 -7.675 -0.494 1.00 97.71 13 A 1 ATOM 85 C CA . VAL A 1 13 ? 1.285 -8.976 -0.079 1.00 97.65 13 A 1 ATOM 86 C C . VAL A 1 13 ? 0.852 -9.794 -1.288 1.00 98.02 13 A 1 ATOM 87 O O . VAL A 1 13 ? 1.046 -11.011 -1.334 1.00 97.58 13 A 1 ATOM 88 C CB . VAL A 1 13 ? 0.103 -8.804 0.884 1.00 96.96 13 A 1 ATOM 89 C CG1 . VAL A 1 13 ? -0.461 -10.161 1.285 1.00 94.95 13 A 1 ATOM 90 C CG2 . VAL A 1 13 ? 0.542 -8.036 2.120 1.00 94.95 13 A 1 ATOM 91 N N . CYS A 1 14 ? 0.267 -9.133 -2.262 1.00 97.88 14 A 1 ATOM 92 C CA . CYS A 1 14 ? -0.192 -9.810 -3.472 1.00 97.81 14 A 1 ATOM 93 C C . CYS A 1 14 ? 0.985 -10.326 -4.297 1.00 98.06 14 A 1 ATOM 94 O O . CYS A 1 14 ? 0.933 -11.413 -4.864 1.00 97.45 14 A 1 ATOM 95 C CB . CYS A 1 14 ? -1.030 -8.847 -4.313 1.00 97.05 14 A 1 ATOM 96 S SG . CYS A 1 14 ? -2.682 -8.611 -3.632 1.00 93.85 14 A 1 ATOM 97 N N . VAL A 1 15 ? 2.033 -9.533 -4.368 1.00 97.26 15 A 1 ATOM 98 C CA . VAL A 1 15 ? 3.226 -9.910 -5.127 1.00 97.36 15 A 1 ATOM 99 C C . VAL A 1 15 ? 3.959 -11.061 -4.449 1.00 97.75 15 A 1 ATOM 100 O O . VAL A 1 15 ? 4.576 -11.902 -5.115 1.00 97.25 15 A 1 ATOM 101 C CB . VAL A 1 15 ? 4.176 -8.708 -5.275 1.00 96.27 15 A 1 ATOM 102 C CG1 . VAL A 1 15 ? 5.465 -9.120 -5.973 1.00 92.64 15 A 1 ATOM 103 C CG2 . VAL A 1 15 ? 3.500 -7.596 -6.068 1.00 92.61 15 A 1 ATOM 104 N N . ALA A 1 16 ? 3.900 -11.090 -3.135 1.00 97.03 16 A 1 ATOM 105 C CA . ALA A 1 16 ? 4.558 -12.140 -2.360 1.00 96.48 16 A 1 ATOM 106 C C . ALA A 1 16 ? 3.909 -13.489 -2.643 1.00 95.93 16 A 1 ATOM 107 O O . ALA A 1 16 ? 4.627 -14.440 -3.001 1.00 93.48 16 A 1 ATOM 108 C CB . ALA A 1 16 ? 4.492 -11.811 -0.872 1.00 94.63 16 A 1 ATOM 109 O OXT . ALA A 1 16 ? 2.698 -13.579 -2.511 1.00 88.11 16 A 1 #