# 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_spkb16266 # _entry.id spkb16266 # 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 H10 N3 O2" 156.162 HIS y HISTIDINE c1c([nH+]c[nH]1)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" "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 HIS 2 1 n LEU 3 1 n PRO 4 1 n SER 5 1 n LEU 6 1 n SER 7 1 n VAL 8 1 n ALA 9 1 n LEU 10 1 n ALA 11 1 n LEU 12 1 n VAL 13 1 n SER 14 1 n SER 15 1 n SER 16 1 n LEU 17 1 n ALA 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 @ 2025-07-08 16:27:22)" _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 88.43 _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 76.87 1 1 A HIS 2 2 75.81 1 2 A LEU 3 2 80.03 1 3 A PRO 4 2 88.74 1 4 A SER 5 2 90.66 1 5 A LEU 6 2 88.37 1 6 A SER 7 2 92.63 1 7 A VAL 8 2 93.26 1 8 A ALA 9 2 94.53 1 9 A LEU 10 2 90.84 1 10 A ALA 11 2 95.01 1 11 A LEU 12 2 93.40 1 12 A VAL 13 2 93.58 1 13 A SER 14 2 93.34 1 14 A SER 15 2 93.69 1 15 A SER 16 2 93.52 1 16 A LEU 17 2 88.56 1 17 A ALA 18 2 81.95 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 HIS . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n PRO . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n SER . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n SER . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n SER . 16 A 16 A 17 1 n LEU . 17 A 17 A 18 1 n ALA . 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 ? -2.967 11.490 -0.902 1.00 81.16 1 A 1 ATOM 2 C CA . MET A 1 1 ? -3.066 11.019 0.494 1.00 82.78 1 A 1 ATOM 3 C C . MET A 1 1 ? -1.749 11.249 1.238 1.00 83.45 1 A 1 ATOM 4 O O . MET A 1 1 ? -0.675 11.028 0.684 1.00 81.90 1 A 1 ATOM 5 C CB . MET A 1 1 ? -3.411 9.529 0.532 1.00 78.98 1 A 1 ATOM 6 C CG . MET A 1 1 ? -3.692 9.021 1.926 1.00 74.31 1 A 1 ATOM 7 S SD . MET A 1 1 ? -5.069 9.864 2.714 1.00 70.76 1 A 1 ATOM 8 C CE . MET A 1 1 ? -6.431 9.222 1.766 1.00 61.62 1 A 1 ATOM 9 N N . HIS A 1 2 ? -1.853 11.690 2.491 1.00 81.81 2 A 1 ATOM 10 C CA . HIS A 1 2 ? -0.673 11.987 3.303 1.00 84.81 2 A 1 ATOM 11 C C . HIS A 1 2 ? -0.414 10.901 4.345 1.00 87.21 2 A 1 ATOM 12 O O . HIS A 1 2 ? 0.315 11.127 5.316 1.00 84.08 2 A 1 ATOM 13 C CB . HIS A 1 2 ? -0.856 13.343 4.007 1.00 80.46 2 A 1 ATOM 14 C CG . HIS A 1 2 ? -2.134 13.416 4.795 1.00 74.92 2 A 1 ATOM 15 N ND1 . HIS A 1 2 ? -3.312 13.862 4.268 1.00 67.46 2 A 1 ATOM 16 C CD2 . HIS A 1 2 ? -2.392 13.085 6.081 1.00 65.58 2 A 1 ATOM 17 C CE1 . HIS A 1 2 ? -4.264 13.798 5.202 1.00 66.26 2 A 1 ATOM 18 N NE2 . HIS A 1 2 ? -3.726 13.331 6.324 1.00 65.49 2 A 1 ATOM 19 N N . LEU A 1 3 ? -0.999 9.724 4.153 1.00 81.52 3 A 1 ATOM 20 C CA . LEU A 1 3 ? -0.824 8.614 5.086 1.00 84.59 3 A 1 ATOM 21 C C . LEU A 1 3 ? -0.025 7.495 4.421 1.00 87.07 3 A 1 ATOM 22 O O . LEU A 1 3 ? -0.589 6.693 3.672 1.00 84.66 3 A 1 ATOM 23 C CB . LEU A 1 3 ? -2.188 8.094 5.549 1.00 80.86 3 A 1 ATOM 24 C CG . LEU A 1 3 ? -2.993 9.099 6.370 1.00 76.80 3 A 1 ATOM 25 C CD1 . LEU A 1 3 ? -4.387 8.556 6.649 1.00 74.18 3 A 1 ATOM 26 C CD2 . LEU A 1 3 ? -2.277 9.410 7.682 1.00 70.53 3 A 1 ATOM 27 N N . PRO A 1 4 ? 1.296 7.428 4.693 1.00 89.22 4 A 1 ATOM 28 C CA . PRO A 1 4 ? 2.162 6.409 4.090 1.00 90.27 4 A 1 ATOM 29 C C . PRO A 1 4 ? 1.752 4.992 4.477 1.00 91.73 4 A 1 ATOM 30 O O . PRO A 1 4 ? 1.808 4.080 3.647 1.00 89.59 4 A 1 ATOM 31 C CB . PRO A 1 4 ? 3.566 6.755 4.626 1.00 87.23 4 A 1 ATOM 32 C CG . PRO A 1 4 ? 3.307 7.540 5.881 1.00 85.08 4 A 1 ATOM 33 C CD . PRO A 1 4 ? 2.023 8.297 5.622 1.00 88.05 4 A 1 ATOM 34 N N . SER A 1 5 ? 1.343 4.793 5.724 1.00 91.23 5 A 1 ATOM 35 C CA . SER A 1 5 ? 0.928 3.474 6.194 1.00 93.13 5 A 1 ATOM 36 C C . SER A 1 5 ? -0.277 2.965 5.406 1.00 93.81 5 A 1 ATOM 37 O O . SER A 1 5 ? -0.375 1.776 5.096 1.00 92.03 5 A 1 ATOM 38 C CB . SER A 1 5 ? 0.590 3.527 7.689 1.00 91.08 5 A 1 ATOM 39 O OG . SER A 1 5 ? -0.427 4.470 7.939 1.00 82.66 5 A 1 ATOM 40 N N . LEU A 1 6 ? -1.181 3.866 5.066 1.00 91.44 6 A 1 ATOM 41 C CA . LEU A 1 6 ? -2.376 3.506 4.310 1.00 91.49 6 A 1 ATOM 42 C C . LEU A 1 6 ? -1.987 3.068 2.901 1.00 92.57 6 A 1 ATOM 43 O O . LEU A 1 6 ? -2.484 2.061 2.385 1.00 91.38 6 A 1 ATOM 44 C CB . LEU A 1 6 ? -3.346 4.691 4.266 1.00 90.45 6 A 1 ATOM 45 C CG . LEU A 1 6 ? -4.789 4.312 3.924 1.00 85.47 6 A 1 ATOM 46 C CD1 . LEU A 1 6 ? -5.730 5.464 4.272 1.00 82.73 6 A 1 ATOM 47 C CD2 . LEU A 1 6 ? -4.943 3.954 2.458 1.00 81.44 6 A 1 ATOM 48 N N . SER A 1 7 ? -1.089 3.811 2.275 1.00 94.02 7 A 1 ATOM 49 C CA . SER A 1 7 ? -0.629 3.493 0.926 1.00 94.32 7 A 1 ATOM 50 C C . SER A 1 7 ? 0.088 2.147 0.898 1.00 94.78 7 A 1 ATOM 51 O O . SER A 1 7 ? -0.108 1.347 -0.016 1.00 94.05 7 A 1 ATOM 52 C CB . SER A 1 7 ? 0.302 4.589 0.420 1.00 93.02 7 A 1 ATOM 53 O OG . SER A 1 7 ? -0.393 5.823 0.334 1.00 85.59 7 A 1 ATOM 54 N N . VAL A 1 8 ? 0.920 1.891 1.903 1.00 93.71 8 A 1 ATOM 55 C CA . VAL A 1 8 ? 1.660 0.632 1.993 1.00 94.28 8 A 1 ATOM 56 C C . VAL A 1 8 ? 0.698 -0.543 2.128 1.00 95.28 8 A 1 ATOM 57 O O . VAL A 1 8 ? 0.857 -1.573 1.470 1.00 94.66 8 A 1 ATOM 58 C CB . VAL A 1 8 ? 2.630 0.649 3.184 1.00 93.58 8 A 1 ATOM 59 C CG1 . VAL A 1 8 ? 3.271 -0.722 3.369 1.00 90.61 8 A 1 ATOM 60 C CG2 . VAL A 1 8 ? 3.703 1.703 2.968 1.00 90.72 8 A 1 ATOM 61 N N . ALA A 1 9 ? -0.297 -0.396 2.986 1.00 94.40 9 A 1 ATOM 62 C CA . ALA A 1 9 ? -1.279 -1.455 3.195 1.00 94.53 9 A 1 ATOM 63 C C . ALA A 1 9 ? -2.036 -1.755 1.902 1.00 95.40 9 A 1 ATOM 64 O O . ALA A 1 9 ? -2.252 -2.918 1.554 1.00 94.31 9 A 1 ATOM 65 C CB . ALA A 1 9 ? -2.257 -1.047 4.295 1.00 94.00 9 A 1 ATOM 66 N N . LEU A 1 10 ? -2.413 -0.714 1.190 1.00 94.42 10 A 1 ATOM 67 C CA . LEU A 1 10 ? -3.138 -0.867 -0.069 1.00 93.91 10 A 1 ATOM 68 C C . LEU A 1 10 ? -2.269 -1.588 -1.095 1.00 94.86 10 A 1 ATOM 69 O O . LEU A 1 10 ? -2.744 -2.457 -1.837 1.00 94.44 10 A 1 ATOM 70 C CB . LEU A 1 10 ? -3.561 0.510 -0.584 1.00 92.92 10 A 1 ATOM 71 C CG . LEU A 1 10 ? -4.791 0.471 -1.492 1.00 86.59 10 A 1 ATOM 72 C CD1 . LEU A 1 10 ? -5.372 1.870 -1.646 1.00 84.70 10 A 1 ATOM 73 C CD2 . LEU A 1 10 ? -4.462 -0.104 -2.852 1.00 84.92 10 A 1 ATOM 74 N N . ALA A 1 11 ? -0.988 -1.240 -1.138 1.00 94.78 11 A 1 ATOM 75 C CA . ALA A 1 11 ? -0.049 -1.868 -2.066 1.00 95.12 11 A 1 ATOM 76 C C . ALA A 1 11 ? 0.091 -3.361 -1.775 1.00 96.02 11 A 1 ATOM 77 O O . ALA A 1 11 ? 0.123 -4.180 -2.694 1.00 94.57 11 A 1 ATOM 78 C CB . ALA A 1 11 ? 1.313 -1.187 -1.968 1.00 94.58 11 A 1 ATOM 79 N N . LEU A 1 12 ? 0.175 -3.716 -0.501 1.00 95.55 12 A 1 ATOM 80 C CA . LEU A 1 12 ? 0.309 -5.113 -0.099 1.00 95.41 12 A 1 ATOM 81 C C . LEU A 1 12 ? -0.925 -5.911 -0.505 1.00 95.81 12 A 1 ATOM 82 O O . LEU A 1 12 ? -0.815 -7.038 -0.994 1.00 95.06 12 A 1 ATOM 83 C CB . LEU A 1 12 ? 0.515 -5.202 1.415 1.00 95.00 12 A 1 ATOM 84 C CG . LEU A 1 12 ? 1.898 -4.738 1.878 1.00 91.36 12 A 1 ATOM 85 C CD1 . LEU A 1 12 ? 1.937 -4.627 3.394 1.00 89.58 12 A 1 ATOM 86 C CD2 . LEU A 1 12 ? 2.971 -5.707 1.395 1.00 89.43 12 A 1 ATOM 87 N N . VAL A 1 13 ? -2.095 -5.337 -0.310 1.00 95.14 13 A 1 ATOM 88 C CA . VAL A 1 13 ? -3.343 -5.997 -0.684 1.00 94.74 13 A 1 ATOM 89 C C . VAL A 1 13 ? -3.381 -6.235 -2.190 1.00 95.35 13 A 1 ATOM 90 O O . VAL A 1 13 ? -3.760 -7.315 -2.655 1.00 94.59 13 A 1 ATOM 91 C CB . VAL A 1 13 ? -4.555 -5.157 -0.251 1.00 93.74 13 A 1 ATOM 92 C CG1 . VAL A 1 13 ? -5.846 -5.767 -0.785 1.00 90.35 13 A 1 ATOM 93 C CG2 . VAL A 1 13 ? -4.609 -5.058 1.266 1.00 91.16 13 A 1 ATOM 94 N N . SER A 1 14 ? -2.978 -5.235 -2.950 1.00 95.66 14 A 1 ATOM 95 C CA . SER A 1 14 ? -2.945 -5.340 -4.407 1.00 95.53 14 A 1 ATOM 96 C C . SER A 1 14 ? -1.992 -6.448 -4.845 1.00 95.90 14 A 1 ATOM 97 O O . SER A 1 14 ? -2.281 -7.201 -5.775 1.00 94.71 14 A 1 ATOM 98 C CB . SER A 1 14 ? -2.509 -4.012 -5.022 1.00 94.53 14 A 1 ATOM 99 O OG . SER A 1 14 ? -2.504 -4.101 -6.430 1.00 83.70 14 A 1 ATOM 100 N N . SER A 1 15 ? -0.849 -6.557 -4.168 1.00 96.22 15 A 1 ATOM 101 C CA . SER A 1 15 ? 0.147 -7.582 -4.478 1.00 95.87 15 A 1 ATOM 102 C C . SER A 1 15 ? -0.428 -8.979 -4.256 1.00 96.41 15 A 1 ATOM 103 O O . SER A 1 15 ? -0.170 -9.898 -5.036 1.00 94.66 15 A 1 ATOM 104 C CB . SER A 1 15 ? 1.390 -7.394 -3.608 1.00 94.41 15 A 1 ATOM 105 O OG . SER A 1 15 ? 2.361 -8.370 -3.921 1.00 84.60 15 A 1 ATOM 106 N N . SER A 1 16 ? -1.208 -9.142 -3.198 1.00 95.09 16 A 1 ATOM 107 C CA . SER A 1 16 ? -1.818 -10.434 -2.885 1.00 95.17 16 A 1 ATOM 108 C C . SER A 1 16 ? -2.827 -10.840 -3.962 1.00 95.47 16 A 1 ATOM 109 O O . SER A 1 16 ? -2.930 -12.012 -4.324 1.00 93.53 16 A 1 ATOM 110 C CB . SER A 1 16 ? -2.512 -10.376 -1.524 1.00 94.44 16 A 1 ATOM 111 O OG . SER A 1 16 ? -1.571 -10.140 -0.493 1.00 87.42 16 A 1 ATOM 112 N N . LEU A 1 17 ? -3.565 -9.871 -4.468 1.00 93.97 17 A 1 ATOM 113 C CA . LEU A 1 17 ? -4.561 -10.123 -5.507 1.00 93.18 17 A 1 ATOM 114 C C . LEU A 1 17 ? -3.902 -10.375 -6.856 1.00 93.39 17 A 1 ATOM 115 O O . LEU A 1 17 ? -4.384 -11.183 -7.653 1.00 92.02 17 A 1 ATOM 116 C CB . LEU A 1 17 ? -5.514 -8.931 -5.605 1.00 90.43 17 A 1 ATOM 117 C CG . LEU A 1 17 ? -6.426 -8.774 -4.388 1.00 84.47 17 A 1 ATOM 118 C CD1 . LEU A 1 17 ? -7.162 -7.444 -4.442 1.00 81.75 17 A 1 ATOM 119 C CD2 . LEU A 1 17 ? -7.424 -9.924 -4.334 1.00 79.27 17 A 1 ATOM 120 N N . ALA A 1 18 ? -2.799 -9.682 -7.115 1.00 88.52 18 A 1 ATOM 121 C CA . ALA A 1 18 ? -2.082 -9.801 -8.380 1.00 85.65 18 A 1 ATOM 122 C C . ALA A 1 18 ? -0.857 -10.699 -8.243 1.00 83.79 18 A 1 ATOM 123 O O . ALA A 1 18 ? 0.017 -10.389 -7.418 1.00 80.75 18 A 1 ATOM 124 C CB . ALA A 1 18 ? -1.673 -8.427 -8.885 1.00 79.64 18 A 1 ATOM 125 O OXT . ALA A 1 18 ? -0.768 -11.705 -8.961 1.00 73.33 18 A 1 #