# 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_spkb18913 # _entry.id spkb18913 # 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" "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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "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 GLY 2 1 n LEU 3 1 n LEU 4 1 n LEU 5 1 n LEU 6 1 n VAL 7 1 n LEU 8 1 n ILE 9 1 n LEU 10 1 n THR 11 1 n PRO 12 1 n LEU 13 1 n LEU 14 1 n ALA 15 # _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 @ 2025-07-09 22:06:30)" _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 93.11 _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 80.40 1 1 A GLY 2 2 94.63 1 2 A LEU 3 2 93.67 1 3 A LEU 4 2 94.71 1 4 A LEU 5 2 95.22 1 5 A LEU 6 2 94.13 1 6 A VAL 7 2 95.78 1 7 A LEU 8 2 95.27 1 8 A ILE 9 2 95.63 1 9 A LEU 10 2 95.04 1 10 A THR 11 2 94.93 1 11 A PRO 12 2 96.17 1 12 A LEU 13 2 92.94 1 13 A LEU 14 2 91.37 1 14 A ALA 15 2 86.91 1 15 # _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 GLY . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n LEU . 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 LEU . 8 A 8 A 9 1 n ILE . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n THR . 11 A 11 A 12 1 n PRO . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ALA . 15 A 15 # _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 ? 3.844 -4.953 10.790 1.00 86.91 1 A 1 ATOM 2 C CA . MET A 1 1 ? 4.330 -3.860 9.926 1.00 86.76 1 A 1 ATOM 3 C C . MET A 1 1 ? 5.326 -4.380 8.897 1.00 87.44 1 A 1 ATOM 4 O O . MET A 1 1 ? 5.941 -5.426 9.083 1.00 83.71 1 A 1 ATOM 5 C CB . MET A 1 1 ? 5.003 -2.787 10.777 1.00 81.65 1 A 1 ATOM 6 C CG . MET A 1 1 ? 6.183 -3.329 11.558 1.00 77.75 1 A 1 ATOM 7 S SD . MET A 1 1 ? 6.896 -2.100 12.656 1.00 73.73 1 A 1 ATOM 8 C CE . MET A 1 1 ? 5.706 -2.129 13.979 1.00 65.22 1 A 1 ATOM 9 N N . GLY A 1 2 ? 5.478 -3.635 7.822 1.00 92.23 2 A 1 ATOM 10 C CA . GLY A 1 2 ? 6.412 -4.024 6.776 1.00 94.97 2 A 1 ATOM 11 C C . GLY A 1 2 ? 6.217 -3.207 5.512 1.00 96.18 2 A 1 ATOM 12 O O . GLY A 1 2 ? 5.693 -2.096 5.551 1.00 95.13 2 A 1 ATOM 13 N N . LEU A 1 3 ? 6.636 -3.769 4.372 1.00 95.52 3 A 1 ATOM 14 C CA . LEU A 1 3 ? 6.518 -3.083 3.086 1.00 95.95 3 A 1 ATOM 15 C C . LEU A 1 3 ? 5.055 -2.927 2.683 1.00 96.41 3 A 1 ATOM 16 O O . LEU A 1 3 ? 4.667 -1.906 2.120 1.00 95.20 3 A 1 ATOM 17 C CB . LEU A 1 3 ? 7.276 -3.868 2.011 1.00 95.05 3 A 1 ATOM 18 C CG . LEU A 1 3 ? 7.258 -3.200 0.637 1.00 92.59 3 A 1 ATOM 19 C CD1 . LEU A 1 3 ? 7.973 -1.859 0.697 1.00 89.85 3 A 1 ATOM 20 C CD2 . LEU A 1 3 ? 7.935 -4.104 -0.384 1.00 88.78 3 A 1 ATOM 21 N N . LEU A 1 4 ? 4.243 -3.933 2.974 1.00 96.35 4 A 1 ATOM 22 C CA . LEU A 1 4 ? 2.820 -3.896 2.634 1.00 96.30 4 A 1 ATOM 23 C C . LEU A 1 4 ? 2.127 -2.727 3.329 1.00 96.43 4 A 1 ATOM 24 O O . LEU A 1 4 ? 1.245 -2.088 2.759 1.00 95.87 4 A 1 ATOM 25 C CB . LEU A 1 4 ? 2.161 -5.217 3.039 1.00 95.95 4 A 1 ATOM 26 C CG . LEU A 1 4 ? 2.541 -6.386 2.133 1.00 94.00 4 A 1 ATOM 27 C CD1 . LEU A 1 4 ? 2.077 -7.695 2.753 1.00 91.63 4 A 1 ATOM 28 C CD2 . LEU A 1 4 ? 1.911 -6.213 0.758 1.00 91.17 4 A 1 ATOM 29 N N . LEU A 1 5 ? 2.524 -2.446 4.549 1.00 96.43 5 A 1 ATOM 30 C CA . LEU A 1 5 ? 1.943 -1.340 5.310 1.00 96.68 5 A 1 ATOM 31 C C . LEU A 1 5 ? 2.331 -0.000 4.691 1.00 96.92 5 A 1 ATOM 32 O O . LEU A 1 5 ? 1.513 0.906 4.568 1.00 96.60 5 A 1 ATOM 33 C CB . LEU A 1 5 ? 2.412 -1.409 6.769 1.00 96.50 5 A 1 ATOM 34 C CG . LEU A 1 5 ? 1.379 -2.013 7.721 1.00 93.93 5 A 1 ATOM 35 C CD1 . LEU A 1 5 ? 0.147 -1.133 7.778 1.00 92.22 5 A 1 ATOM 36 C CD2 . LEU A 1 5 ? 0.995 -3.415 7.259 1.00 92.45 5 A 1 ATOM 37 N N . LEU A 1 6 ? 3.588 0.124 4.290 1.00 95.86 6 A 1 ATOM 38 C CA . LEU A 1 6 ? 4.073 1.357 3.665 1.00 95.92 6 A 1 ATOM 39 C C . LEU A 1 6 ? 3.358 1.603 2.340 1.00 96.23 6 A 1 ATOM 40 O O . LEU A 1 6 ? 2.989 2.735 2.024 1.00 95.89 6 A 1 ATOM 41 C CB . LEU A 1 6 ? 5.580 1.247 3.427 1.00 95.60 6 A 1 ATOM 42 C CG . LEU A 1 6 ? 6.394 1.296 4.720 1.00 92.22 6 A 1 ATOM 43 C CD1 . LEU A 1 6 ? 7.838 0.914 4.431 1.00 90.45 6 A 1 ATOM 44 C CD2 . LEU A 1 6 ? 6.343 2.694 5.324 1.00 90.88 6 A 1 ATOM 45 N N . VAL A 1 7 ? 3.164 0.551 1.563 1.00 96.33 7 A 1 ATOM 46 C CA . VAL A 1 7 ? 2.485 0.665 0.270 1.00 96.33 7 A 1 ATOM 47 C C . VAL A 1 7 ? 1.013 1.000 0.476 1.00 96.74 7 A 1 ATOM 48 O O . VAL A 1 7 ? 0.422 1.750 -0.304 1.00 96.44 7 A 1 ATOM 49 C CB . VAL A 1 7 ? 2.617 -0.646 -0.522 1.00 95.97 7 A 1 ATOM 50 C CG1 . VAL A 1 7 ? 1.843 -0.566 -1.830 1.00 94.62 7 A 1 ATOM 51 C CG2 . VAL A 1 7 ? 4.084 -0.936 -0.806 1.00 94.05 7 A 1 ATOM 52 N N . LEU A 1 8 ? 0.425 0.451 1.517 1.00 96.43 8 A 1 ATOM 53 C CA . LEU A 1 8 ? -0.984 0.692 1.821 1.00 96.44 8 A 1 ATOM 54 C C . LEU A 1 8 ? -1.223 2.157 2.178 1.00 96.80 8 A 1 ATOM 55 O O . LEU A 1 8 ? -2.335 2.661 2.056 1.00 96.38 8 A 1 ATOM 56 C CB . LEU A 1 8 ? -1.415 -0.209 2.977 1.00 96.25 8 A 1 ATOM 57 C CG . LEU A 1 8 ? -2.902 -0.119 3.303 1.00 94.34 8 A 1 ATOM 58 C CD1 . LEU A 1 8 ? -3.733 -0.618 2.126 1.00 92.66 8 A 1 ATOM 59 C CD2 . LEU A 1 8 ? -3.217 -0.944 4.542 1.00 92.83 8 A 1 ATOM 60 N N . ILE A 1 9 ? -0.187 2.839 2.605 1.00 96.59 9 A 1 ATOM 61 C CA . ILE A 1 9 ? -0.300 4.249 2.978 1.00 96.43 9 A 1 ATOM 62 C C . ILE A 1 9 ? 0.096 5.162 1.820 1.00 96.70 9 A 1 ATOM 63 O O . ILE A 1 9 ? -0.410 6.279 1.697 1.00 96.06 9 A 1 ATOM 64 C CB . ILE A 1 9 ? 0.587 4.543 4.199 1.00 96.25 9 A 1 ATOM 65 C CG1 . ILE A 1 9 ? 0.144 3.681 5.384 1.00 95.09 9 A 1 ATOM 66 C CG2 . ILE A 1 9 ? 0.494 6.023 4.573 1.00 94.63 9 A 1 ATOM 67 C CD1 . ILE A 1 9 ? 1.132 3.709 6.529 1.00 93.29 9 A 1 ATOM 68 N N . LEU A 1 10 ? 0.996 4.689 0.966 1.00 96.51 10 A 1 ATOM 69 C CA . LEU A 1 10 ? 1.461 5.492 -0.166 1.00 96.44 10 A 1 ATOM 70 C C . LEU A 1 10 ? 0.505 5.406 -1.348 1.00 96.70 10 A 1 ATOM 71 O O . LEU A 1 10 ? 0.312 6.386 -2.069 1.00 96.20 10 A 1 ATOM 72 C CB . LEU A 1 10 ? 2.851 5.010 -0.590 1.00 96.15 10 A 1 ATOM 73 C CG . LEU A 1 10 ? 3.914 5.191 0.495 1.00 94.58 10 A 1 ATOM 74 C CD1 . LEU A 1 10 ? 5.223 4.556 0.051 1.00 92.00 10 A 1 ATOM 75 C CD2 . LEU A 1 10 ? 4.130 6.669 0.790 1.00 91.77 10 A 1 ATOM 76 N N . THR A 1 11 ? -0.087 4.239 -1.556 1.00 96.68 11 A 1 ATOM 77 C CA . THR A 1 11 ? -1.013 4.036 -2.674 1.00 96.55 11 A 1 ATOM 78 C C . THR A 1 11 ? -2.278 4.895 -2.555 1.00 96.97 11 A 1 ATOM 79 O O . THR A 1 11 ? -2.653 5.575 -3.516 1.00 96.17 11 A 1 ATOM 80 C CB . THR A 1 11 ? -1.404 2.556 -2.775 1.00 95.34 11 A 1 ATOM 81 O OG1 . THR A 1 11 ? -0.237 1.765 -2.965 1.00 91.83 11 A 1 ATOM 82 C CG2 . THR A 1 11 ? -2.341 2.329 -3.947 1.00 90.99 11 A 1 ATOM 83 N N . PRO A 1 12 ? -2.955 4.877 -1.420 1.00 96.98 12 A 1 ATOM 84 C CA . PRO A 1 12 ? -4.202 5.638 -1.237 1.00 96.67 12 A 1 ATOM 85 C C . PRO A 1 12 ? -3.997 7.148 -1.240 1.00 97.02 12 A 1 ATOM 86 O O . PRO A 1 12 ? -4.962 7.904 -1.156 1.00 95.83 12 A 1 ATOM 87 C CB . PRO A 1 12 ? -4.716 5.157 0.124 1.00 95.44 12 A 1 ATOM 88 C CG . PRO A 1 12 ? -3.496 4.719 0.844 1.00 94.69 12 A 1 ATOM 89 C CD . PRO A 1 12 ? -2.603 4.131 -0.222 1.00 96.53 12 A 1 ATOM 90 N N . LEU A 1 13 ? -2.773 7.611 -1.368 1.00 95.73 13 A 1 ATOM 91 C CA . LEU A 1 13 ? -2.498 9.046 -1.382 1.00 95.03 13 A 1 ATOM 92 C C . LEU A 1 13 ? -3.183 9.710 -2.570 1.00 95.20 13 A 1 ATOM 93 O O . LEU A 1 13 ? -3.597 10.864 -2.492 1.00 93.06 13 A 1 ATOM 94 C CB . LEU A 1 13 ? -0.989 9.287 -1.455 1.00 94.00 13 A 1 ATOM 95 C CG . LEU A 1 13 ? -0.241 8.879 -0.185 1.00 92.90 13 A 1 ATOM 96 C CD1 . LEU A 1 13 ? 1.243 9.140 -0.360 1.00 89.64 13 A 1 ATOM 97 C CD2 . LEU A 1 13 ? -0.769 9.655 1.016 1.00 88.00 13 A 1 ATOM 98 N N . LEU A 1 14 ? -3.306 8.983 -3.686 1.00 94.94 14 A 1 ATOM 99 C CA . LEU A 1 14 ? -3.961 9.510 -4.882 1.00 94.25 14 A 1 ATOM 100 C C . LEU A 1 14 ? -5.453 9.695 -4.648 1.00 94.30 14 A 1 ATOM 101 O O . LEU A 1 14 ? -6.108 10.475 -5.344 1.00 92.39 14 A 1 ATOM 102 C CB . LEU A 1 14 ? -3.728 8.546 -6.046 1.00 92.77 14 A 1 ATOM 103 C CG . LEU A 1 14 ? -4.395 7.184 -5.833 1.00 90.71 14 A 1 ATOM 104 C CD1 . LEU A 1 14 ? -5.687 7.098 -6.630 1.00 86.90 14 A 1 ATOM 105 C CD2 . LEU A 1 14 ? -3.453 6.066 -6.257 1.00 84.69 14 A 1 ATOM 106 N N . ALA A 1 15 ? -5.999 8.981 -3.679 1.00 93.19 15 A 1 ATOM 107 C CA . ALA A 1 15 ? -7.418 9.062 -3.358 1.00 90.53 15 A 1 ATOM 108 C C . ALA A 1 15 ? -7.697 10.238 -2.414 1.00 87.92 15 A 1 ATOM 109 O O . ALA A 1 15 ? -6.751 10.950 -2.037 1.00 84.41 15 A 1 ATOM 110 C CB . ALA A 1 15 ? -7.878 7.748 -2.734 1.00 86.51 15 A 1 ATOM 111 O OXT . ALA A 1 15 ? -8.857 10.441 -2.031 1.00 78.88 15 A 1 #