# 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_spkb21572 # _entry.id spkb21572 # 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 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 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "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 LEU 3 1 n PRO 4 1 n LEU 5 1 n LEU 6 1 n LEU 7 1 n ALA 8 1 n LEU 9 1 n VAL 10 1 n VAL 11 1 n CYS 12 1 n SER 13 1 n ALA 14 1 n VAL 15 1 n SER 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 @ 2025-07-03 00:01:03)" _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 92.00 _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 85.87 1 1 A LYS 2 2 86.68 1 2 A LEU 3 2 87.69 1 3 A PRO 4 2 94.96 1 4 A LEU 5 2 91.68 1 5 A LEU 6 2 93.66 1 6 A LEU 7 2 92.76 1 7 A ALA 8 2 96.39 1 8 A LEU 9 2 92.72 1 9 A VAL 10 2 95.55 1 10 A VAL 11 2 96.26 1 11 A CYS 12 2 95.12 1 12 A SER 13 2 94.20 1 13 A ALA 14 2 96.07 1 14 A VAL 15 2 92.73 1 15 A SER 16 2 85.52 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 LYS . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n PRO . 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 ALA . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n CYS . 12 A 12 A 13 1 n SER . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n SER . 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 ? 6.884 9.385 -0.270 1.00 92.87 1 A 1 ATOM 2 C CA . MET A 1 1 ? 5.619 8.841 -0.795 1.00 92.64 1 A 1 ATOM 3 C C . MET A 1 1 ? 5.175 7.618 0.011 1.00 93.26 1 A 1 ATOM 4 O O . MET A 1 1 ? 5.053 6.519 -0.522 1.00 91.03 1 A 1 ATOM 5 C CB . MET A 1 1 ? 5.790 8.442 -2.260 1.00 89.10 1 A 1 ATOM 6 C CG . MET A 1 1 ? 6.294 9.576 -3.121 1.00 82.84 1 A 1 ATOM 7 S SD . MET A 1 1 ? 6.669 9.024 -4.792 1.00 76.76 1 A 1 ATOM 8 C CE . MET A 1 1 ? 7.737 10.328 -5.341 1.00 68.43 1 A 1 ATOM 9 N N . LYS A 1 2 ? 4.938 7.803 1.293 1.00 93.37 2 A 1 ATOM 10 C CA . LYS A 1 2 ? 4.529 6.716 2.176 1.00 94.01 2 A 1 ATOM 11 C C . LYS A 1 2 ? 3.054 6.363 2.006 1.00 94.52 2 A 1 ATOM 12 O O . LYS A 1 2 ? 2.669 5.208 2.188 1.00 94.13 2 A 1 ATOM 13 C CB . LYS A 1 2 ? 4.817 7.080 3.640 1.00 92.24 2 A 1 ATOM 14 C CG . LYS A 1 2 ? 4.217 8.410 4.078 1.00 85.70 2 A 1 ATOM 15 C CD . LYS A 1 2 ? 5.220 9.545 3.876 1.00 81.48 2 A 1 ATOM 16 C CE . LYS A 1 2 ? 4.607 10.887 4.213 1.00 76.06 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? 5.583 11.983 4.014 1.00 68.58 2 A 1 ATOM 18 N N . LEU A 1 3 ? 2.240 7.350 1.656 1.00 91.08 3 A 1 ATOM 19 C CA . LEU A 1 3 ? 0.807 7.134 1.471 1.00 92.13 3 A 1 ATOM 20 C C . LEU A 1 3 ? 0.514 6.147 0.339 1.00 93.99 3 A 1 ATOM 21 O O . LEU A 1 3 ? -0.204 5.163 0.541 1.00 91.95 3 A 1 ATOM 22 C CB . LEU A 1 3 ? 0.103 8.472 1.214 1.00 89.77 3 A 1 ATOM 23 C CG . LEU A 1 3 ? -0.367 9.194 2.471 1.00 84.94 3 A 1 ATOM 24 C CD1 . LEU A 1 3 ? -0.664 10.652 2.159 1.00 79.87 3 A 1 ATOM 25 C CD2 . LEU A 1 3 ? -1.599 8.505 3.035 1.00 77.75 3 A 1 ATOM 26 N N . PRO A 1 4 ? 1.045 6.406 -0.862 1.00 95.09 4 A 1 ATOM 27 C CA . PRO A 1 4 ? 0.810 5.507 -2.003 1.00 95.62 4 A 1 ATOM 28 C C . PRO A 1 4 ? 1.404 4.120 -1.779 1.00 96.36 4 A 1 ATOM 29 O O . PRO A 1 4 ? 0.872 3.120 -2.260 1.00 95.12 4 A 1 ATOM 30 C CB . PRO A 1 4 ? 1.501 6.220 -3.173 1.00 94.13 4 A 1 ATOM 31 C CG . PRO A 1 4 ? 2.512 7.115 -2.546 1.00 93.47 4 A 1 ATOM 32 C CD . PRO A 1 4 ? 1.916 7.545 -1.238 1.00 94.92 4 A 1 ATOM 33 N N . LEU A 1 5 ? 2.495 4.056 -1.063 1.00 94.78 5 A 1 ATOM 34 C CA . LEU A 1 5 ? 3.157 2.790 -0.770 1.00 94.77 5 A 1 ATOM 35 C C . LEU A 1 5 ? 2.290 1.922 0.140 1.00 95.54 5 A 1 ATOM 36 O O . LEU A 1 5 ? 2.226 0.702 -0.026 1.00 94.54 5 A 1 ATOM 37 C CB . LEU A 1 5 ? 4.507 3.050 -0.099 1.00 94.64 5 A 1 ATOM 38 C CG . LEU A 1 5 ? 5.467 1.869 -0.148 1.00 87.79 5 A 1 ATOM 39 C CD1 . LEU A 1 5 ? 6.062 1.729 -1.543 1.00 85.56 5 A 1 ATOM 40 C CD2 . LEU A 1 5 ? 6.572 2.030 0.884 1.00 85.79 5 A 1 ATOM 41 N N . LEU A 1 6 ? 1.632 2.553 1.092 1.00 95.93 6 A 1 ATOM 42 C CA . LEU A 1 6 ? 0.760 1.852 2.028 1.00 96.00 6 A 1 ATOM 43 C C . LEU A 1 6 ? -0.411 1.204 1.296 1.00 96.41 6 A 1 ATOM 44 O O . LEU A 1 6 ? -0.832 0.094 1.641 1.00 95.87 6 A 1 ATOM 45 C CB . LEU A 1 6 ? 0.239 2.834 3.084 1.00 95.99 6 A 1 ATOM 46 C CG . LEU A 1 6 ? 1.245 3.187 4.179 1.00 92.11 6 A 1 ATOM 47 C CD1 . LEU A 1 6 ? 0.816 4.445 4.921 1.00 88.57 6 A 1 ATOM 48 C CD2 . LEU A 1 6 ? 1.379 2.027 5.167 1.00 88.39 6 A 1 ATOM 49 N N . LEU A 1 7 ? -0.920 1.896 0.293 1.00 95.85 7 A 1 ATOM 50 C CA . LEU A 1 7 ? -2.036 1.391 -0.500 1.00 95.55 7 A 1 ATOM 51 C C . LEU A 1 7 ? -1.632 0.122 -1.239 1.00 96.06 7 A 1 ATOM 52 O O . LEU A 1 7 ? -2.390 -0.845 -1.314 1.00 95.50 7 A 1 ATOM 53 C CB . LEU A 1 7 ? -2.499 2.461 -1.498 1.00 95.10 7 A 1 ATOM 54 C CG . LEU A 1 7 ? -3.875 3.046 -1.207 1.00 90.06 7 A 1 ATOM 55 C CD1 . LEU A 1 7 ? -4.935 1.966 -1.296 1.00 86.92 7 A 1 ATOM 56 C CD2 . LEU A 1 7 ? -3.890 3.714 0.154 1.00 87.06 7 A 1 ATOM 57 N N . ALA A 1 8 ? -0.430 0.141 -1.792 1.00 96.68 8 A 1 ATOM 58 C CA . ALA A 1 8 ? 0.090 -1.006 -2.530 1.00 96.57 8 A 1 ATOM 59 C C . ALA A 1 8 ? 0.233 -2.225 -1.621 1.00 96.99 8 A 1 ATOM 60 O O . ALA A 1 8 ? 0.006 -3.360 -2.041 1.00 95.71 8 A 1 ATOM 61 C CB . ALA A 1 8 ? 1.439 -0.645 -3.144 1.00 96.01 8 A 1 ATOM 62 N N . LEU A 1 9 ? 0.607 -1.985 -0.384 1.00 95.84 9 A 1 ATOM 63 C CA . LEU A 1 9 ? 0.772 -3.057 0.593 1.00 95.94 9 A 1 ATOM 64 C C . LEU A 1 9 ? -0.560 -3.743 0.878 1.00 96.68 9 A 1 ATOM 65 O O . LEU A 1 9 ? -0.632 -4.972 0.957 1.00 95.80 9 A 1 ATOM 66 C CB . LEU A 1 9 ? 1.349 -2.493 1.893 1.00 95.42 9 A 1 ATOM 67 C CG . LEU A 1 9 ? 1.819 -3.556 2.877 1.00 89.38 9 A 1 ATOM 68 C CD1 . LEU A 1 9 ? 3.255 -3.958 2.573 1.00 86.19 9 A 1 ATOM 69 C CD2 . LEU A 1 9 ? 1.712 -3.050 4.307 1.00 86.50 9 A 1 ATOM 70 N N . VAL A 1 10 ? -1.595 -2.953 1.036 1.00 96.58 10 A 1 ATOM 71 C CA . VAL A 1 10 ? -2.933 -3.472 1.312 1.00 96.69 10 A 1 ATOM 72 C C . VAL A 1 10 ? -3.444 -4.305 0.144 1.00 97.15 10 A 1 ATOM 73 O O . VAL A 1 10 ? -4.050 -5.363 0.337 1.00 96.26 10 A 1 ATOM 74 C CB . VAL A 1 10 ? -3.920 -2.326 1.601 1.00 95.93 10 A 1 ATOM 75 C CG1 . VAL A 1 10 ? -5.312 -2.870 1.879 1.00 93.13 10 A 1 ATOM 76 C CG2 . VAL A 1 10 ? -3.440 -1.490 2.775 1.00 93.13 10 A 1 ATOM 77 N N . VAL A 1 11 ? -3.201 -3.822 -1.060 1.00 97.33 11 A 1 ATOM 78 C CA . VAL A 1 11 ? -3.643 -4.516 -2.270 1.00 97.37 11 A 1 ATOM 79 C C . VAL A 1 11 ? -2.942 -5.865 -2.401 1.00 97.60 11 A 1 ATOM 80 O O . VAL A 1 11 ? -3.563 -6.874 -2.746 1.00 96.82 11 A 1 ATOM 81 C CB . VAL A 1 11 ? -3.369 -3.663 -3.520 1.00 96.69 11 A 1 ATOM 82 C CG1 . VAL A 1 11 ? -3.793 -4.405 -4.777 1.00 93.83 11 A 1 ATOM 83 C CG2 . VAL A 1 11 ? -4.096 -2.331 -3.429 1.00 94.15 11 A 1 ATOM 84 N N . CYS A 1 12 ? -1.652 -5.884 -2.136 1.00 96.88 12 A 1 ATOM 85 C CA . CYS A 1 12 ? -0.866 -7.109 -2.228 1.00 96.99 12 A 1 ATOM 86 C C . CYS A 1 12 ? -1.362 -8.169 -1.245 1.00 97.26 12 A 1 ATOM 87 O O . CYS A 1 12 ? -1.405 -9.354 -1.563 1.00 95.96 12 A 1 ATOM 88 C CB . CYS A 1 12 ? 0.607 -6.802 -1.959 1.00 95.58 12 A 1 ATOM 89 S SG . CYS A 1 12 ? 1.445 -6.023 -3.357 1.00 88.06 12 A 1 ATOM 90 N N . SER A 1 13 ? -1.722 -7.726 -0.063 1.00 96.76 13 A 1 ATOM 91 C CA . SER A 1 13 ? -2.216 -8.627 0.975 1.00 96.74 13 A 1 ATOM 92 C C . SER A 1 13 ? -3.635 -9.111 0.679 1.00 96.87 13 A 1 ATOM 93 O O . SER A 1 13 ? -3.993 -10.249 0.993 1.00 95.39 13 A 1 ATOM 94 C CB . SER A 1 13 ? -2.181 -7.926 2.332 1.00 95.73 13 A 1 ATOM 95 O OG . SER A 1 13 ? -2.480 -8.820 3.369 1.00 83.68 13 A 1 ATOM 96 N N . ALA A 1 14 ? -4.433 -8.247 0.075 1.00 96.89 14 A 1 ATOM 97 C CA . ALA A 1 14 ? -5.820 -8.568 -0.250 1.00 96.60 14 A 1 ATOM 98 C C . ALA A 1 14 ? -5.924 -9.452 -1.488 1.00 96.74 14 A 1 ATOM 99 O O . ALA A 1 14 ? -6.761 -10.355 -1.549 1.00 94.70 14 A 1 ATOM 100 C CB . ALA A 1 14 ? -6.615 -7.285 -0.453 1.00 95.43 14 A 1 ATOM 101 N N . VAL A 1 15 ? -5.094 -9.180 -2.476 1.00 96.32 15 A 1 ATOM 102 C CA . VAL A 1 15 ? -5.114 -9.937 -3.726 1.00 95.63 15 A 1 ATOM 103 C C . VAL A 1 15 ? -4.541 -11.337 -3.543 1.00 95.72 15 A 1 ATOM 104 O O . VAL A 1 15 ? -4.757 -12.221 -4.372 1.00 92.93 15 A 1 ATOM 105 C CB . VAL A 1 15 ? -4.325 -9.199 -4.824 1.00 93.50 15 A 1 ATOM 106 C CG1 . VAL A 1 15 ? -2.829 -9.275 -4.549 1.00 86.98 15 A 1 ATOM 107 C CG2 . VAL A 1 15 ? -4.643 -9.767 -6.190 1.00 88.00 15 A 1 ATOM 108 N N . SER A 1 16 ? -3.820 -11.541 -2.465 1.00 93.02 16 A 1 ATOM 109 C CA . SER A 1 16 ? -3.187 -12.829 -2.167 1.00 91.39 16 A 1 ATOM 110 C C . SER A 1 16 ? -4.193 -13.982 -2.273 1.00 88.63 16 A 1 ATOM 111 O O . SER A 1 16 ? -3.859 -15.015 -2.877 1.00 82.66 16 A 1 ATOM 112 C CB . SER A 1 16 ? -2.561 -12.790 -0.774 1.00 86.47 16 A 1 ATOM 113 O OG . SER A 1 16 ? -1.480 -11.894 -0.737 1.00 77.91 16 A 1 ATOM 114 O OXT . SER A 1 16 ? -5.294 -13.873 -1.749 1.00 78.54 16 A 1 #