# 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_spkb36701 # _entry.id spkb36701 # 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" "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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[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 ARG 2 1 n LYS 3 1 n LEU 4 1 n LEU 5 1 n ILE 6 1 n SER 7 1 n LEU 8 1 n ALA 9 1 n LEU 10 1 n ALA 11 1 n ILE 12 1 n PRO 13 1 n VAL 14 1 n PHE 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 @ 2025-07-10 10:51:58)" _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 92.33 _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 85.98 1 1 A ARG 2 2 83.84 1 2 A LYS 3 2 91.07 1 3 A LEU 4 2 94.44 1 4 A LEU 5 2 94.33 1 5 A ILE 6 2 94.93 1 6 A SER 7 2 95.22 1 7 A LEU 8 2 94.24 1 8 A ALA 9 2 96.78 1 9 A LEU 10 2 94.92 1 10 A ALA 11 2 96.64 1 11 A ILE 12 2 93.48 1 12 A PRO 13 2 95.86 1 13 A VAL 14 2 93.76 1 14 A PHE 15 2 90.86 1 15 A ALA 16 2 88.53 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 ARG . 2 A 2 A 3 1 n LYS . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n SER . 7 A 7 A 8 1 n LEU . 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 ILE . 12 A 12 A 13 1 n PRO . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n PHE . 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 ? -1.549 -1.557 14.027 1.00 91.07 1 A 1 ATOM 2 C CA . MET A 1 1 ? -1.844 -0.622 12.928 1.00 92.81 1 A 1 ATOM 3 C C . MET A 1 1 ? -1.157 -1.084 11.641 1.00 93.72 1 A 1 ATOM 4 O O . MET A 1 1 ? -0.173 -0.504 11.202 1.00 92.07 1 A 1 ATOM 5 C CB . MET A 1 1 ? -1.359 0.773 13.306 1.00 88.36 1 A 1 ATOM 6 C CG . MET A 1 1 ? -2.110 1.319 14.508 1.00 82.19 1 A 1 ATOM 7 S SD . MET A 1 1 ? -1.381 2.834 15.132 1.00 78.58 1 A 1 ATOM 8 C CE . MET A 1 1 ? -2.440 3.148 16.534 1.00 69.05 1 A 1 ATOM 9 N N . ARG A 1 2 ? -1.697 -2.139 11.050 1.00 93.10 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -1.137 -2.698 9.820 1.00 94.67 2 A 1 ATOM 11 C C . ARG A 1 2 ? -1.916 -2.257 8.581 1.00 95.93 2 A 1 ATOM 12 O O . ARG A 1 2 ? -1.433 -2.389 7.462 1.00 93.72 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -1.110 -4.227 9.924 1.00 92.69 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -2.492 -4.818 10.190 1.00 85.53 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -2.381 -6.205 10.799 1.00 84.03 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -3.517 -6.494 11.666 1.00 76.57 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -3.634 -7.607 12.374 1.00 73.53 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -2.710 -8.549 12.313 1.00 67.73 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -4.686 -7.781 13.154 1.00 64.75 2 A 1 ATOM 20 N N . LYS A 1 3 ? -3.110 -1.748 8.779 1.00 95.90 3 A 1 ATOM 21 C CA . LYS A 1 3 ? -3.953 -1.294 7.670 1.00 96.42 3 A 1 ATOM 22 C C . LYS A 1 3 ? -3.291 -0.153 6.899 1.00 96.71 3 A 1 ATOM 23 O O . LYS A 1 3 ? -3.515 -0.001 5.696 1.00 95.66 3 A 1 ATOM 24 C CB . LYS A 1 3 ? -5.320 -0.856 8.200 1.00 95.82 3 A 1 ATOM 25 C CG . LYS A 1 3 ? -6.248 -2.026 8.462 1.00 91.98 3 A 1 ATOM 26 C CD . LYS A 1 3 ? -7.549 -1.581 9.121 1.00 88.75 3 A 1 ATOM 27 C CE . LYS A 1 3 ? -8.496 -0.953 8.123 1.00 83.08 3 A 1 ATOM 28 N NZ . LYS A 1 3 ? -9.808 -0.627 8.756 1.00 75.33 3 A 1 ATOM 29 N N . LEU A 1 4 ? -2.474 0.626 7.589 1.00 97.04 4 A 1 ATOM 30 C CA . LEU A 1 4 ? -1.767 1.739 6.957 1.00 97.03 4 A 1 ATOM 31 C C . LEU A 1 4 ? -0.781 1.231 5.910 1.00 97.25 4 A 1 ATOM 32 O O . LEU A 1 4 ? -0.646 1.819 4.837 1.00 96.81 4 A 1 ATOM 33 C CB . LEU A 1 4 ? -1.035 2.555 8.027 1.00 97.06 4 A 1 ATOM 34 C CG . LEU A 1 4 ? -1.961 3.373 8.931 1.00 93.29 4 A 1 ATOM 35 C CD1 . LEU A 1 4 ? -1.250 3.749 10.225 1.00 88.47 4 A 1 ATOM 36 C CD2 . LEU A 1 4 ? -2.425 4.637 8.214 1.00 88.54 4 A 1 ATOM 37 N N . LEU A 1 5 ? -0.102 0.134 6.224 1.00 97.16 5 A 1 ATOM 38 C CA . LEU A 1 5 ? 0.867 -0.455 5.301 1.00 96.97 5 A 1 ATOM 39 C C . LEU A 1 5 ? 0.165 -1.084 4.102 1.00 96.86 5 A 1 ATOM 40 O O . LEU A 1 5 ? 0.648 -0.997 2.972 1.00 96.47 5 A 1 ATOM 41 C CB . LEU A 1 5 ? 1.708 -1.503 6.035 1.00 96.73 5 A 1 ATOM 42 C CG . LEU A 1 5 ? 2.771 -0.920 6.962 1.00 92.75 5 A 1 ATOM 43 C CD1 . LEU A 1 5 ? 3.272 -1.972 7.940 1.00 89.33 5 A 1 ATOM 44 C CD2 . LEU A 1 5 ? 3.939 -0.383 6.136 1.00 88.36 5 A 1 ATOM 45 N N . ILE A 1 6 ? -0.967 -1.713 4.353 1.00 96.94 6 A 1 ATOM 46 C CA . ILE A 1 6 ? -1.734 -2.366 3.298 1.00 96.24 6 A 1 ATOM 47 C C . ILE A 1 6 ? -2.352 -1.328 2.363 1.00 96.09 6 A 1 ATOM 48 O O . ILE A 1 6 ? -2.343 -1.485 1.141 1.00 95.62 6 A 1 ATOM 49 C CB . ILE A 1 6 ? -2.823 -3.268 3.908 1.00 96.31 6 A 1 ATOM 50 C CG1 . ILE A 1 6 ? -2.205 -4.315 4.849 1.00 94.34 6 A 1 ATOM 51 C CG2 . ILE A 1 6 ? -3.630 -3.953 2.800 1.00 93.88 6 A 1 ATOM 52 C CD1 . ILE A 1 6 ? -1.254 -5.275 4.150 1.00 90.04 6 A 1 ATOM 53 N N . SER A 1 7 ? -2.874 -0.286 2.934 1.00 97.41 7 A 1 ATOM 54 C CA . SER A 1 7 ? -3.501 0.782 2.159 1.00 97.20 7 A 1 ATOM 55 C C . SER A 1 7 ? -2.480 1.491 1.274 1.00 97.25 7 A 1 ATOM 56 O O . SER A 1 7 ? -2.768 1.832 0.126 1.00 96.76 7 A 1 ATOM 57 C CB . SER A 1 7 ? -4.160 1.791 3.099 1.00 96.68 7 A 1 ATOM 58 O OG . SER A 1 7 ? -5.371 1.284 3.608 1.00 86.00 7 A 1 ATOM 59 N N . LEU A 1 8 ? -1.292 1.695 1.819 1.00 96.80 8 A 1 ATOM 60 C CA . LEU A 1 8 ? -0.222 2.353 1.072 1.00 96.36 8 A 1 ATOM 61 C C . LEU A 1 8 ? 0.265 1.466 -0.068 1.00 96.75 8 A 1 ATOM 62 O O . LEU A 1 8 ? 0.544 1.949 -1.165 1.00 96.31 8 A 1 ATOM 63 C CB . LEU A 1 8 ? 0.937 2.681 2.015 1.00 95.93 8 A 1 ATOM 64 C CG . LEU A 1 8 ? 1.852 3.775 1.483 1.00 92.56 8 A 1 ATOM 65 C CD1 . LEU A 1 8 ? 1.311 5.149 1.857 1.00 89.18 8 A 1 ATOM 66 C CD2 . LEU A 1 8 ? 3.265 3.607 2.025 1.00 90.04 8 A 1 ATOM 67 N N . ALA A 1 9 ? 0.365 0.180 0.194 1.00 96.73 9 A 1 ATOM 68 C CA . ALA A 1 9 ? 0.825 -0.778 -0.805 1.00 96.83 9 A 1 ATOM 69 C C . ALA A 1 9 ? -0.183 -0.927 -1.944 1.00 97.25 9 A 1 ATOM 70 O O . ALA A 1 9 ? 0.187 -1.274 -3.064 1.00 96.52 9 A 1 ATOM 71 C CB . ALA A 1 9 ? 1.080 -2.126 -0.138 1.00 96.58 9 A 1 ATOM 72 N N . LEU A 1 10 ? -1.439 -0.670 -1.664 1.00 97.36 10 A 1 ATOM 73 C CA . LEU A 1 10 ? -2.493 -0.773 -2.670 1.00 97.24 10 A 1 ATOM 74 C C . LEU A 1 10 ? -2.486 0.426 -3.612 1.00 97.53 10 A 1 ATOM 75 O O . LEU A 1 10 ? -2.997 0.345 -4.733 1.00 96.60 10 A 1 ATOM 76 C CB . LEU A 1 10 ? -3.848 -0.886 -1.970 1.00 96.74 10 A 1 ATOM 77 C CG . LEU A 1 10 ? -4.234 -2.317 -1.613 1.00 94.07 10 A 1 ATOM 78 C CD1 . LEU A 1 10 ? -5.265 -2.329 -0.493 1.00 89.61 10 A 1 ATOM 79 C CD2 . LEU A 1 10 ? -4.779 -3.038 -2.834 1.00 90.17 10 A 1 ATOM 80 N N . ALA A 1 11 ? -1.915 1.513 -3.167 1.00 96.77 11 A 1 ATOM 81 C CA . ALA A 1 11 ? -1.864 2.733 -3.970 1.00 96.90 11 A 1 ATOM 82 C C . ALA A 1 11 ? -0.876 2.612 -5.128 1.00 97.33 11 A 1 ATOM 83 O O . ALA A 1 11 ? -1.043 3.254 -6.163 1.00 96.19 11 A 1 ATOM 84 C CB . ALA A 1 11 ? -1.492 3.915 -3.079 1.00 96.01 11 A 1 ATOM 85 N N . ILE A 1 12 ? 0.157 1.802 -4.954 1.00 96.29 12 A 1 ATOM 86 C CA . ILE A 1 12 ? 1.179 1.619 -5.983 1.00 96.17 12 A 1 ATOM 87 C C . ILE A 1 12 ? 0.681 0.738 -7.135 1.00 96.59 12 A 1 ATOM 88 O O . ILE A 1 12 ? 0.677 1.177 -8.290 1.00 95.21 12 A 1 ATOM 89 C CB . ILE A 1 12 ? 2.470 1.048 -5.367 1.00 95.46 12 A 1 ATOM 90 C CG1 . ILE A 1 12 ? 3.052 1.994 -4.314 1.00 91.41 12 A 1 ATOM 91 C CG2 . ILE A 1 12 ? 3.505 0.809 -6.476 1.00 90.64 12 A 1 ATOM 92 C CD1 . ILE A 1 12 ? 3.846 1.275 -3.249 1.00 86.04 12 A 1 ATOM 93 N N . PRO A 1 13 ? 0.280 -0.503 -6.847 1.00 97.08 13 A 1 ATOM 94 C CA . PRO A 1 13 ? -0.175 -1.421 -7.894 1.00 96.68 13 A 1 ATOM 95 C C . PRO A 1 13 ? -1.524 -1.039 -8.493 1.00 96.98 13 A 1 ATOM 96 O O . PRO A 1 13 ? -1.816 -1.392 -9.635 1.00 95.36 13 A 1 ATOM 97 C CB . PRO A 1 13 ? -0.270 -2.773 -7.172 1.00 95.26 13 A 1 ATOM 98 C CG . PRO A 1 13 ? -0.506 -2.427 -5.747 1.00 93.51 13 A 1 ATOM 99 C CD . PRO A 1 13 ? 0.228 -1.125 -5.518 1.00 96.18 13 A 1 ATOM 100 N N . VAL A 1 14 ? -2.331 -0.336 -7.741 1.00 95.90 14 A 1 ATOM 101 C CA . VAL A 1 14 ? -3.653 0.083 -8.212 1.00 95.99 14 A 1 ATOM 102 C C . VAL A 1 14 ? -3.528 0.991 -9.438 1.00 96.42 14 A 1 ATOM 103 O O . VAL A 1 14 ? -4.340 0.923 -10.367 1.00 94.51 14 A 1 ATOM 104 C CB . VAL A 1 14 ? -4.426 0.789 -7.080 1.00 94.64 14 A 1 ATOM 105 C CG1 . VAL A 1 14 ? -5.613 1.566 -7.624 1.00 89.53 14 A 1 ATOM 106 C CG2 . VAL A 1 14 ? -4.917 -0.224 -6.059 1.00 89.33 14 A 1 ATOM 107 N N . PHE A 1 15 ? -2.511 1.828 -9.433 1.00 95.29 15 A 1 ATOM 108 C CA . PHE A 1 15 ? -2.275 2.744 -10.546 1.00 95.30 15 A 1 ATOM 109 C C . PHE A 1 15 ? -1.422 2.103 -11.637 1.00 96.03 15 A 1 ATOM 110 O O . PHE A 1 15 ? -1.547 2.443 -12.816 1.00 94.36 15 A 1 ATOM 111 C CB . PHE A 1 15 ? -1.589 4.010 -10.034 1.00 94.02 15 A 1 ATOM 112 C CG . PHE A 1 15 ? -1.573 5.103 -11.057 1.00 91.08 15 A 1 ATOM 113 C CD1 . PHE A 1 15 ? -2.733 5.799 -11.358 1.00 87.48 15 A 1 ATOM 114 C CD2 . PHE A 1 15 ? -0.401 5.427 -11.720 1.00 87.76 15 A 1 ATOM 115 C CE1 . PHE A 1 15 ? -2.726 6.810 -12.307 1.00 86.64 15 A 1 ATOM 116 C CE2 . PHE A 1 15 ? -0.386 6.438 -12.678 1.00 85.42 15 A 1 ATOM 117 C CZ . PHE A 1 15 ? -1.553 7.127 -12.967 1.00 86.11 15 A 1 ATOM 118 N N . ALA A 1 16 ? -0.557 1.196 -11.235 1.00 94.03 16 A 1 ATOM 119 C CA . ALA A 1 16 ? 0.334 0.522 -12.169 1.00 92.15 16 A 1 ATOM 120 C C . ALA A 1 16 ? -0.377 -0.599 -12.930 1.00 90.16 16 A 1 ATOM 121 O O . ALA A 1 16 ? -1.386 -1.121 -12.427 1.00 85.87 16 A 1 ATOM 122 C CB . ALA A 1 16 ? 1.556 -0.014 -11.431 1.00 88.65 16 A 1 ATOM 123 O OXT . ALA A 1 16 ? 0.095 -0.993 -14.007 1.00 80.32 16 A 1 #