# 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_spkb22323 # _entry.id spkb22323 # 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 "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" "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" # _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 LEU 2 1 n LEU 3 1 n LEU 4 1 n LEU 5 1 n LEU 6 1 n LEU 7 1 n LEU 8 1 n GLY 9 1 n PRO 10 1 n GLY 11 1 n SER 12 1 n GLY 13 1 n LEU 14 1 n GLY 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 05:34:37)" _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 82.67 _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 80.66 1 1 A LEU 2 2 84.22 1 2 A LEU 3 2 86.29 1 3 A LEU 4 2 85.60 1 4 A LEU 5 2 84.65 1 5 A LEU 6 2 86.06 1 6 A LEU 7 2 87.49 1 7 A LEU 8 2 86.85 1 8 A GLY 9 2 88.00 1 9 A PRO 10 2 87.25 1 10 A GLY 11 2 83.67 1 11 A SER 12 2 78.93 1 12 A GLY 13 2 74.80 1 13 A LEU 14 2 71.77 1 14 A GLY 15 2 66.76 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 LEU . 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 LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n GLY . 9 A 9 A 10 1 n PRO . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n SER . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n GLY . 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 ? -6.060 4.555 9.095 1.00 85.76 1 A 1 ATOM 2 C CA . MET A 1 1 ? -4.689 4.947 8.723 1.00 87.29 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.584 5.180 7.217 1.00 87.43 1 A 1 ATOM 4 O O . MET A 1 1 ? -4.494 4.235 6.440 1.00 84.63 1 A 1 ATOM 5 C CB . MET A 1 1 ? -3.692 3.865 9.141 1.00 81.24 1 A 1 ATOM 6 C CG . MET A 1 1 ? -3.613 3.678 10.643 1.00 76.41 1 A 1 ATOM 7 S SD . MET A 1 1 ? -2.451 2.382 11.113 1.00 75.31 1 A 1 ATOM 8 C CE . MET A 1 1 ? -2.556 2.492 12.892 1.00 67.24 1 A 1 ATOM 9 N N . LEU A 1 2 ? -4.595 6.449 6.805 1.00 86.00 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -4.521 6.815 5.395 1.00 87.89 2 A 1 ATOM 11 C C . LEU A 1 2 ? -3.072 6.913 4.914 1.00 89.87 2 A 1 ATOM 12 O O . LEU A 1 2 ? -2.741 6.454 3.822 1.00 87.66 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -5.264 8.139 5.143 1.00 85.68 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -4.788 9.337 5.974 1.00 81.05 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -5.168 10.638 5.270 1.00 78.37 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -5.409 9.321 7.365 1.00 77.23 2 A 1 ATOM 17 N N . LEU A 1 3 ? -2.202 7.507 5.732 1.00 89.00 3 A 1 ATOM 18 C CA . LEU A 1 3 ? -0.793 7.676 5.375 1.00 89.49 3 A 1 ATOM 19 C C . LEU A 1 3 ? -0.060 6.339 5.342 1.00 90.53 3 A 1 ATOM 20 O O . LEU A 1 3 ? 0.792 6.109 4.484 1.00 88.55 3 A 1 ATOM 21 C CB . LEU A 1 3 ? -0.110 8.628 6.364 1.00 87.96 3 A 1 ATOM 22 C CG . LEU A 1 3 ? 1.349 8.947 6.040 1.00 83.74 3 A 1 ATOM 23 C CD1 . LEU A 1 3 ? 1.466 9.636 4.688 1.00 80.82 3 A 1 ATOM 24 C CD2 . LEU A 1 3 ? 1.948 9.822 7.131 1.00 80.25 3 A 1 ATOM 25 N N . LEU A 1 4 ? -0.403 5.441 6.269 1.00 88.95 4 A 1 ATOM 26 C CA . LEU A 1 4 ? 0.223 4.123 6.337 1.00 88.79 4 A 1 ATOM 27 C C . LEU A 1 4 ? -0.141 3.283 5.118 1.00 89.55 4 A 1 ATOM 28 O O . LEU A 1 4 ? 0.686 2.537 4.594 1.00 87.24 4 A 1 ATOM 29 C CB . LEU A 1 4 ? -0.202 3.405 7.620 1.00 87.19 4 A 1 ATOM 30 C CG . LEU A 1 4 ? 0.485 2.062 7.849 1.00 83.13 4 A 1 ATOM 31 C CD1 . LEU A 1 4 ? 1.988 2.242 7.997 1.00 80.33 4 A 1 ATOM 32 C CD2 . LEU A 1 4 ? -0.085 1.386 9.090 1.00 79.63 4 A 1 ATOM 33 N N . LEU A 1 5 ? -1.380 3.420 4.651 1.00 87.76 5 A 1 ATOM 34 C CA . LEU A 1 5 ? -1.841 2.704 3.466 1.00 87.58 5 A 1 ATOM 35 C C . LEU A 1 5 ? -1.142 3.218 2.214 1.00 88.41 5 A 1 ATOM 36 O O . LEU A 1 5 ? -0.920 2.470 1.261 1.00 86.35 5 A 1 ATOM 37 C CB . LEU A 1 5 ? -3.358 2.858 3.322 1.00 85.50 5 A 1 ATOM 38 C CG . LEU A 1 5 ? -4.178 2.152 4.404 1.00 82.36 5 A 1 ATOM 39 C CD1 . LEU A 1 5 ? -5.650 2.520 4.268 1.00 80.10 5 A 1 ATOM 40 C CD2 . LEU A 1 5 ? -4.007 0.642 4.304 1.00 79.11 5 A 1 ATOM 41 N N . LEU A 1 6 ? -0.796 4.494 2.214 1.00 88.12 6 A 1 ATOM 42 C CA . LEU A 1 6 ? -0.089 5.108 1.095 1.00 88.33 6 A 1 ATOM 43 C C . LEU A 1 6 ? 1.357 4.618 1.029 1.00 88.92 6 A 1 ATOM 44 O O . LEU A 1 6 ? 1.922 4.463 -0.056 1.00 86.85 6 A 1 ATOM 45 C CB . LEU A 1 6 ? -0.124 6.632 1.239 1.00 87.21 6 A 1 ATOM 46 C CG . LEU A 1 6 ? 0.561 7.404 0.115 1.00 84.66 6 A 1 ATOM 47 C CD1 . LEU A 1 6 ? -0.148 7.166 -1.211 1.00 82.53 6 A 1 ATOM 48 C CD2 . LEU A 1 6 ? 0.585 8.888 0.441 1.00 81.89 6 A 1 ATOM 49 N N . LEU A 1 7 ? 1.946 4.369 2.194 1.00 90.30 7 A 1 ATOM 50 C CA . LEU A 1 7 ? 3.325 3.912 2.283 1.00 89.84 7 A 1 ATOM 51 C C . LEU A 1 7 ? 3.462 2.425 1.968 1.00 89.83 7 A 1 ATOM 52 O O . LEU A 1 7 ? 4.476 1.996 1.406 1.00 87.18 7 A 1 ATOM 53 C CB . LEU A 1 7 ? 3.874 4.196 3.686 1.00 88.61 7 A 1 ATOM 54 C CG . LEU A 1 7 ? 3.992 5.681 4.046 1.00 86.55 7 A 1 ATOM 55 C CD1 . LEU A 1 7 ? 4.365 5.836 5.517 1.00 84.25 7 A 1 ATOM 56 C CD2 . LEU A 1 7 ? 5.029 6.368 3.171 1.00 83.39 7 A 1 ATOM 57 N N . LEU A 1 8 ? 2.434 1.644 2.324 1.00 91.18 8 A 1 ATOM 58 C CA . LEU A 1 8 ? 2.477 0.200 2.134 1.00 90.36 8 A 1 ATOM 59 C C . LEU A 1 8 ? 1.743 -0.255 0.879 1.00 90.53 8 A 1 ATOM 60 O O . LEU A 1 8 ? 2.212 -1.146 0.167 1.00 86.69 8 A 1 ATOM 61 C CB . LEU A 1 8 ? 1.883 -0.497 3.365 1.00 88.31 8 A 1 ATOM 62 C CG . LEU A 1 8 ? 2.674 -0.285 4.663 1.00 85.05 8 A 1 ATOM 63 C CD1 . LEU A 1 8 ? 1.918 -0.897 5.834 1.00 81.85 8 A 1 ATOM 64 C CD2 . LEU A 1 8 ? 4.054 -0.901 4.558 1.00 80.85 8 A 1 ATOM 65 N N . GLY A 1 9 ? 0.592 0.352 0.618 1.00 88.98 9 A 1 ATOM 66 C CA . GLY A 1 9 ? -0.247 -0.041 -0.507 1.00 88.29 9 A 1 ATOM 67 C C . GLY A 1 9 ? 0.270 0.385 -1.866 1.00 88.66 9 A 1 ATOM 68 O O . GLY A 1 9 ? 1.134 -0.283 -2.445 1.00 86.08 9 A 1 ATOM 69 N N . PRO A 1 10 ? -0.276 1.505 -2.407 1.00 89.73 10 A 1 ATOM 70 C CA . PRO A 1 10 ? 0.072 1.966 -3.755 1.00 89.58 10 A 1 ATOM 71 C C . PRO A 1 10 ? 1.465 2.582 -3.864 1.00 89.55 10 A 1 ATOM 72 O O . PRO A 1 10 ? 2.073 2.534 -4.938 1.00 83.55 10 A 1 ATOM 73 C CB . PRO A 1 10 ? -1.008 3.012 -4.057 1.00 86.37 10 A 1 ATOM 74 C CG . PRO A 1 10 ? -1.397 3.538 -2.709 1.00 83.85 10 A 1 ATOM 75 C CD . PRO A 1 10 ? -1.267 2.369 -1.758 1.00 88.10 10 A 1 ATOM 76 N N . GLY A 1 11 ? 1.954 3.168 -2.788 1.00 85.03 11 A 1 ATOM 77 C CA . GLY A 1 11 ? 3.246 3.843 -2.812 1.00 83.87 11 A 1 ATOM 78 C C . GLY A 1 11 ? 4.443 2.912 -2.737 1.00 84.67 11 A 1 ATOM 79 O O . GLY A 1 11 ? 5.516 3.230 -3.252 1.00 81.10 11 A 1 ATOM 80 N N . SER A 1 12 ? 4.268 1.751 -2.111 1.00 83.24 12 A 1 ATOM 81 C CA . SER A 1 12 ? 5.360 0.801 -1.932 1.00 83.33 12 A 1 ATOM 82 C C . SER A 1 12 ? 5.605 -0.030 -3.184 1.00 83.09 12 A 1 ATOM 83 O O . SER A 1 12 ? 6.681 0.024 -3.774 1.00 74.78 12 A 1 ATOM 84 C CB . SER A 1 12 ? 5.071 -0.127 -0.752 1.00 78.94 12 A 1 ATOM 85 O OG . SER A 1 12 ? 6.131 -1.033 -0.569 1.00 70.19 12 A 1 ATOM 86 N N . GLY A 1 13 ? 4.617 -0.813 -3.598 1.00 78.68 13 A 1 ATOM 87 C CA . GLY A 1 13 ? 4.760 -1.690 -4.750 1.00 74.98 13 A 1 ATOM 88 C C . GLY A 1 13 ? 4.151 -3.050 -4.478 1.00 74.77 13 A 1 ATOM 89 O O . GLY A 1 13 ? 4.421 -3.661 -3.448 1.00 70.77 13 A 1 ATOM 90 N N . LEU A 1 14 ? 3.332 -3.529 -5.399 1.00 78.40 14 A 1 ATOM 91 C CA . LEU A 1 14 ? 2.650 -4.809 -5.250 1.00 76.57 14 A 1 ATOM 92 C C . LEU A 1 14 ? 3.610 -5.976 -5.448 1.00 78.73 14 A 1 ATOM 93 O O . LEU A 1 14 ? 4.286 -6.055 -6.475 1.00 72.53 14 A 1 ATOM 94 C CB . LEU A 1 14 ? 1.500 -4.903 -6.245 1.00 72.69 14 A 1 ATOM 95 C CG . LEU A 1 14 ? 0.633 -6.150 -6.093 1.00 69.14 14 A 1 ATOM 96 C CD1 . LEU A 1 14 ? -0.082 -6.155 -4.758 1.00 64.74 14 A 1 ATOM 97 C CD2 . LEU A 1 14 ? -0.377 -6.227 -7.238 1.00 61.38 14 A 1 ATOM 98 N N . GLY A 1 15 ? 3.642 -6.887 -4.459 1.00 73.68 15 A 1 ATOM 99 C CA . GLY A 1 15 ? 4.507 -8.052 -4.537 1.00 69.87 15 A 1 ATOM 100 C C . GLY A 1 15 ? 5.578 -8.044 -3.469 1.00 66.73 15 A 1 ATOM 101 O O . GLY A 1 15 ? 6.082 -6.970 -3.113 1.00 61.52 15 A 1 ATOM 102 O OXT . GLY A 1 15 ? 5.923 -9.161 -2.961 1.00 62.01 15 A 1 #