# 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_spkb19960 # _entry.id spkb19960 # 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" "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" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)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 ARG 2 1 n VAL 3 1 n LEU 4 1 n ILE 5 1 n ILE 6 1 n GLY 7 1 n GLY 8 1 n SER 9 1 n ILE 10 1 n ALA 11 1 n GLY 12 1 n LEU 13 1 n THR 14 1 n LEU 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 @ 2025-07-07 11:14:14)" _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 88.74 _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 80.17 1 1 A ARG 2 2 80.13 1 2 A VAL 3 2 89.79 1 3 A LEU 4 2 86.38 1 4 A ILE 5 2 90.37 1 5 A ILE 6 2 89.68 1 6 A GLY 7 2 93.27 1 7 A GLY 8 2 93.89 1 8 A SER 9 2 92.29 1 9 A ILE 10 2 91.47 1 10 A ALA 11 2 95.36 1 11 A GLY 12 2 94.18 1 12 A LEU 13 2 89.98 1 13 A THR 14 2 90.99 1 14 A LEU 15 2 90.62 1 15 A ALA 16 2 84.88 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 VAL . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n GLY . 7 A 7 A 8 1 n GLY . 8 A 8 A 9 1 n SER . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n GLY . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n THR . 14 A 14 A 15 1 n LEU . 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 ? 0.361 -11.289 4.938 1.00 84.30 1 A 1 ATOM 2 C CA . MET A 1 1 ? 0.633 -9.875 4.684 1.00 85.50 1 A 1 ATOM 3 C C . MET A 1 1 ? 0.446 -9.560 3.204 1.00 87.08 1 A 1 ATOM 4 O O . MET A 1 1 ? 1.337 -9.789 2.392 1.00 83.71 1 A 1 ATOM 5 C CB . MET A 1 1 ? 2.060 -9.514 5.088 1.00 81.32 1 A 1 ATOM 6 C CG . MET A 1 1 ? 2.280 -9.586 6.586 1.00 77.70 1 A 1 ATOM 7 S SD . MET A 1 1 ? 3.931 -9.072 7.066 1.00 75.98 1 A 1 ATOM 8 C CE . MET A 1 1 ? 3.788 -9.176 8.839 1.00 65.77 1 A 1 ATOM 9 N N . ARG A 1 2 ? -0.712 -9.064 2.871 1.00 84.51 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -1.007 -8.710 1.492 1.00 88.61 2 A 1 ATOM 11 C C . ARG A 1 2 ? -0.274 -7.426 1.128 1.00 90.99 2 A 1 ATOM 12 O O . ARG A 1 2 ? -0.660 -6.344 1.570 1.00 89.05 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -2.503 -8.518 1.279 1.00 85.99 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -3.305 -9.810 1.247 1.00 80.91 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -3.454 -10.438 2.614 1.00 81.85 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -4.359 -11.579 2.599 1.00 75.24 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -4.530 -12.416 3.605 1.00 72.94 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -3.847 -12.259 4.722 1.00 65.44 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -5.391 -13.414 3.500 1.00 65.89 2 A 1 ATOM 20 N N . VAL A 1 3 ? 0.760 -7.546 0.316 1.00 89.51 3 A 1 ATOM 21 C CA . VAL A 1 3 ? 1.529 -6.386 -0.119 1.00 91.93 3 A 1 ATOM 22 C C . VAL A 1 3 ? 0.650 -5.414 -0.893 1.00 93.49 3 A 1 ATOM 23 O O . VAL A 1 3 ? 0.859 -4.203 -0.854 1.00 91.39 3 A 1 ATOM 24 C CB . VAL A 1 3 ? 2.729 -6.806 -0.985 1.00 90.30 3 A 1 ATOM 25 C CG1 . VAL A 1 3 ? 3.714 -7.617 -0.152 1.00 85.39 3 A 1 ATOM 26 C CG2 . VAL A 1 3 ? 2.269 -7.614 -2.187 1.00 86.55 3 A 1 ATOM 27 N N . LEU A 1 4 ? -0.351 -5.960 -1.573 1.00 86.77 4 A 1 ATOM 28 C CA . LEU A 1 4 ? -1.291 -5.146 -2.333 1.00 88.94 4 A 1 ATOM 29 C C . LEU A 1 4 ? -2.146 -4.294 -1.402 1.00 92.12 4 A 1 ATOM 30 O O . LEU A 1 4 ? -2.459 -3.143 -1.710 1.00 90.52 4 A 1 ATOM 31 C CB . LEU A 1 4 ? -2.187 -6.038 -3.190 1.00 86.61 4 A 1 ATOM 32 C CG . LEU A 1 4 ? -1.452 -6.867 -4.239 1.00 83.66 4 A 1 ATOM 33 C CD1 . LEU A 1 4 ? -2.427 -7.783 -4.964 1.00 82.20 4 A 1 ATOM 34 C CD2 . LEU A 1 4 ? -0.727 -5.976 -5.227 1.00 80.26 4 A 1 ATOM 35 N N . ILE A 1 5 ? -2.521 -4.878 -0.268 1.00 91.20 5 A 1 ATOM 36 C CA . ILE A 1 5 ? -3.324 -4.176 0.723 1.00 92.02 5 A 1 ATOM 37 C C . ILE A 1 5 ? -2.504 -3.095 1.405 1.00 92.48 5 A 1 ATOM 38 O O . ILE A 1 5 ? -2.939 -1.950 1.533 1.00 91.19 5 A 1 ATOM 39 C CB . ILE A 1 5 ? -3.877 -5.152 1.774 1.00 91.99 5 A 1 ATOM 40 C CG1 . ILE A 1 5 ? -4.733 -6.237 1.107 1.00 90.14 5 A 1 ATOM 41 C CG2 . ILE A 1 5 ? -4.679 -4.397 2.826 1.00 89.51 5 A 1 ATOM 42 C CD1 . ILE A 1 5 ? -5.921 -5.680 0.340 1.00 84.45 5 A 1 ATOM 43 N N . ILE A 1 6 ? -1.318 -3.475 1.849 1.00 92.78 6 A 1 ATOM 44 C CA . ILE A 1 6 ? -0.427 -2.547 2.532 1.00 91.56 6 A 1 ATOM 45 C C . ILE A 1 6 ? -0.010 -1.420 1.596 1.00 91.46 6 A 1 ATOM 46 O O . ILE A 1 6 ? -0.183 -0.240 1.902 1.00 89.49 6 A 1 ATOM 47 C CB . ILE A 1 6 ? 0.819 -3.272 3.070 1.00 91.73 6 A 1 ATOM 48 C CG1 . ILE A 1 6 ? 0.412 -4.364 4.061 1.00 89.35 6 A 1 ATOM 49 C CG2 . ILE A 1 6 ? 1.763 -2.275 3.730 1.00 88.56 6 A 1 ATOM 50 C CD1 . ILE A 1 6 ? 1.563 -5.265 4.466 1.00 82.51 6 A 1 ATOM 51 N N . GLY A 1 7 ? 0.551 -1.802 0.461 1.00 93.47 7 A 1 ATOM 52 C CA . GLY A 1 7 ? 0.997 -0.817 -0.515 1.00 92.65 7 A 1 ATOM 53 C C . GLY A 1 7 ? -0.149 -0.010 -1.084 1.00 93.87 7 A 1 ATOM 54 O O . GLY A 1 7 ? -0.041 1.200 -1.280 1.00 93.07 7 A 1 ATOM 55 N N . GLY A 1 8 ? -1.265 -0.691 -1.345 1.00 93.56 8 A 1 ATOM 56 C CA . GLY A 1 8 ? -2.446 -0.026 -1.873 1.00 93.40 8 A 1 ATOM 57 C C . GLY A 1 8 ? -3.009 0.992 -0.910 1.00 94.69 8 A 1 ATOM 58 O O . GLY A 1 8 ? -3.414 2.084 -1.311 1.00 93.92 8 A 1 ATOM 59 N N . SER A 1 9 ? -3.031 0.642 0.370 1.00 93.87 9 A 1 ATOM 60 C CA . SER A 1 9 ? -3.530 1.536 1.404 1.00 94.35 9 A 1 ATOM 61 C C . SER A 1 9 ? -2.654 2.773 1.519 1.00 95.16 9 A 1 ATOM 62 O O . SER A 1 9 ? -3.151 3.898 1.545 1.00 93.51 9 A 1 ATOM 63 C CB . SER A 1 9 ? -3.589 0.828 2.753 1.00 92.24 9 A 1 ATOM 64 O OG . SER A 1 9 ? -4.082 1.696 3.739 1.00 84.58 9 A 1 ATOM 65 N N . ILE A 1 10 ? -1.356 2.558 1.580 1.00 93.28 10 A 1 ATOM 66 C CA . ILE A 1 10 ? -0.402 3.651 1.708 1.00 93.71 10 A 1 ATOM 67 C C . ILE A 1 10 ? -0.420 4.536 0.473 1.00 94.72 10 A 1 ATOM 68 O O . ILE A 1 10 ? -0.585 5.753 0.568 1.00 93.92 10 A 1 ATOM 69 C CB . ILE A 1 10 ? 1.018 3.121 1.936 1.00 93.15 10 A 1 ATOM 70 C CG1 . ILE A 1 10 ? 1.077 2.328 3.240 1.00 90.30 10 A 1 ATOM 71 C CG2 . ILE A 1 10 ? 2.009 4.279 1.968 1.00 89.19 10 A 1 ATOM 72 C CD1 . ILE A 1 10 ? 2.380 1.581 3.420 1.00 83.46 10 A 1 ATOM 73 N N . ALA A 1 11 ? -0.242 3.918 -0.681 1.00 95.94 11 A 1 ATOM 74 C CA . ALA A 1 11 ? -0.209 4.652 -1.937 1.00 95.50 11 A 1 ATOM 75 C C . ALA A 1 11 ? -1.534 5.348 -2.208 1.00 96.14 11 A 1 ATOM 76 O O . ALA A 1 11 ? -1.566 6.520 -2.574 1.00 94.96 11 A 1 ATOM 77 C CB . ALA A 1 11 ? 0.137 3.716 -3.084 1.00 94.27 11 A 1 ATOM 78 N N . GLY A 1 12 ? -2.628 4.622 -2.023 1.00 93.80 12 A 1 ATOM 79 C CA . GLY A 1 12 ? -3.950 5.176 -2.262 1.00 93.73 12 A 1 ATOM 80 C C . GLY A 1 12 ? -4.288 6.309 -1.322 1.00 95.15 12 A 1 ATOM 81 O O . GLY A 1 12 ? -4.778 7.356 -1.743 1.00 94.03 12 A 1 ATOM 82 N N . LEU A 1 13 ? -4.016 6.109 -0.041 1.00 93.15 13 A 1 ATOM 83 C CA . LEU A 1 13 ? -4.306 7.118 0.968 1.00 93.33 13 A 1 ATOM 84 C C . LEU A 1 13 ? -3.405 8.332 0.813 1.00 94.90 13 A 1 ATOM 85 O O . LEU A 1 13 ? -3.871 9.470 0.844 1.00 92.81 13 A 1 ATOM 86 C CB . LEU A 1 13 ? -4.139 6.526 2.367 1.00 91.77 13 A 1 ATOM 87 C CG . LEU A 1 13 ? -4.452 7.492 3.501 1.00 87.32 13 A 1 ATOM 88 C CD1 . LEU A 1 13 ? -5.912 7.894 3.467 1.00 84.38 13 A 1 ATOM 89 C CD2 . LEU A 1 13 ? -4.099 6.862 4.837 1.00 82.17 13 A 1 ATOM 90 N N . THR A 1 14 ? -2.114 8.084 0.658 1.00 92.52 14 A 1 ATOM 91 C CA . THR A 1 14 ? -1.136 9.164 0.540 1.00 92.97 14 A 1 ATOM 92 C C . THR A 1 14 ? -1.333 9.962 -0.741 1.00 93.41 14 A 1 ATOM 93 O O . THR A 1 14 ? -1.364 11.192 -0.719 1.00 91.93 14 A 1 ATOM 94 C CB . THR A 1 14 ? 0.293 8.616 0.563 1.00 91.70 14 A 1 ATOM 95 O OG1 . THR A 1 14 ? 0.499 7.888 1.771 1.00 87.66 14 A 1 ATOM 96 C CG2 . THR A 1 14 ? 1.300 9.747 0.489 1.00 86.77 14 A 1 ATOM 97 N N . LEU A 1 15 ? -1.466 9.254 -1.849 1.00 94.33 15 A 1 ATOM 98 C CA . LEU A 1 15 ? -1.612 9.904 -3.145 1.00 94.14 15 A 1 ATOM 99 C C . LEU A 1 15 ? -3.008 10.480 -3.340 1.00 94.76 15 A 1 ATOM 100 O O . LEU A 1 15 ? -3.164 11.603 -3.822 1.00 92.91 15 A 1 ATOM 101 C CB . LEU A 1 15 ? -1.294 8.915 -4.257 1.00 92.55 15 A 1 ATOM 102 C CG . LEU A 1 15 ? 0.148 8.409 -4.256 1.00 88.20 15 A 1 ATOM 103 C CD1 . LEU A 1 15 ? 0.330 7.327 -5.306 1.00 85.24 15 A 1 ATOM 104 C CD2 . LEU A 1 15 ? 1.108 9.560 -4.508 1.00 82.82 15 A 1 ATOM 105 N N . ALA A 1 16 ? -4.011 9.686 -2.973 1.00 89.60 16 A 1 ATOM 106 C CA . ALA A 1 16 ? -5.403 10.093 -3.157 1.00 88.87 16 A 1 ATOM 107 C C . ALA A 1 16 ? -6.179 9.968 -1.851 1.00 87.39 16 A 1 ATOM 108 O O . ALA A 1 16 ? -7.147 9.196 -1.779 1.00 84.16 16 A 1 ATOM 109 C CB . ALA A 1 16 ? -6.052 9.261 -4.246 1.00 83.50 16 A 1 ATOM 110 O OXT . ALA A 1 16 ? -5.828 10.665 -0.887 1.00 75.73 16 A 1 #