# 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_spkb19014 # _entry.id spkb19014 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=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 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 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 ALA 3 1 n LEU 4 1 n GLY 5 1 n LEU 6 1 n VAL 7 1 n GLY 8 1 n LEU 9 1 n VAL 10 1 n GLY 11 1 n VAL 12 1 n ALA 13 1 n ASN 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 @ 2025-07-07 18:29:57)" _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 91.51 _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 82.01 1 1 A ARG 2 2 81.46 1 2 A ALA 3 2 94.12 1 3 A LEU 4 2 90.64 1 4 A GLY 5 2 96.07 1 5 A LEU 6 2 94.13 1 6 A VAL 7 2 95.08 1 7 A GLY 8 2 95.99 1 8 A LEU 9 2 94.50 1 9 A VAL 10 2 94.56 1 10 A GLY 11 2 95.27 1 11 A VAL 12 2 94.97 1 12 A ALA 13 2 96.32 1 13 A ASN 14 2 92.01 1 14 A ALA 15 2 89.09 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 ARG . 2 A 2 A 3 1 n ALA . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n GLY . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n VAL . 7 A 7 A 8 1 n GLY . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n ASN . 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 ? -1.513 11.728 -1.445 1.00 86.22 1 A 1 ATOM 2 C CA . MET A 1 1 ? -2.319 10.544 -1.109 1.00 87.27 1 A 1 ATOM 3 C C . MET A 1 1 ? -1.416 9.392 -0.675 1.00 89.34 1 A 1 ATOM 4 O O . MET A 1 1 ? -0.658 8.860 -1.475 1.00 86.30 1 A 1 ATOM 5 C CB . MET A 1 1 ? -3.139 10.098 -2.316 1.00 82.35 1 A 1 ATOM 6 C CG . MET A 1 1 ? -4.117 11.165 -2.767 1.00 80.64 1 A 1 ATOM 7 S SD . MET A 1 1 ? -5.062 10.663 -4.213 1.00 77.24 1 A 1 ATOM 8 C CE . MET A 1 1 ? -6.052 12.127 -4.459 1.00 66.71 1 A 1 ATOM 9 N N . ARG A 1 2 ? -1.496 9.034 0.590 1.00 84.45 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -0.672 7.960 1.136 1.00 89.79 2 A 1 ATOM 11 C C . ARG A 1 2 ? -1.346 6.607 0.976 1.00 92.38 2 A 1 ATOM 12 O O . ARG A 1 2 ? -0.699 5.570 1.083 1.00 91.28 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -0.390 8.230 2.619 1.00 86.69 2 A 1 ATOM 14 C CG . ARG A 1 2 ? 0.822 7.527 3.129 1.00 82.38 2 A 1 ATOM 15 C CD . ARG A 1 2 ? 2.078 8.353 2.860 1.00 81.92 2 A 1 ATOM 16 N NE . ARG A 1 2 ? 2.291 8.570 1.431 1.00 76.51 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? 2.830 9.668 0.916 1.00 75.24 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? 3.226 10.644 1.698 1.00 67.53 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? 2.962 9.780 -0.395 1.00 67.94 2 A 1 ATOM 20 N N . ALA A 1 3 ? -2.645 6.614 0.732 1.00 92.44 3 A 1 ATOM 21 C CA . ALA A 1 3 ? -3.430 5.389 0.586 1.00 94.73 3 A 1 ATOM 22 C C . ALA A 1 3 ? -2.891 4.498 -0.527 1.00 95.76 3 A 1 ATOM 23 O O . ALA A 1 3 ? -2.863 3.276 -0.397 1.00 94.24 3 A 1 ATOM 24 C CB . ALA A 1 3 ? -4.884 5.736 0.321 1.00 93.41 3 A 1 ATOM 25 N N . LEU A 1 4 ? -2.452 5.108 -1.625 1.00 92.57 4 A 1 ATOM 26 C CA . LEU A 1 4 ? -1.918 4.364 -2.764 1.00 93.38 4 A 1 ATOM 27 C C . LEU A 1 4 ? -0.720 3.518 -2.357 1.00 94.73 4 A 1 ATOM 28 O O . LEU A 1 4 ? -0.612 2.349 -2.732 1.00 92.36 4 A 1 ATOM 29 C CB . LEU A 1 4 ? -1.520 5.339 -3.876 1.00 92.38 4 A 1 ATOM 30 C CG . LEU A 1 4 ? -2.689 6.097 -4.497 1.00 89.44 4 A 1 ATOM 31 C CD1 . LEU A 1 4 ? -2.177 7.121 -5.500 1.00 86.17 4 A 1 ATOM 32 C CD2 . LEU A 1 4 ? -3.653 5.135 -5.166 1.00 84.12 4 A 1 ATOM 33 N N . GLY A 1 5 ? 0.183 4.111 -1.585 1.00 95.14 5 A 1 ATOM 34 C CA . GLY A 1 5 ? 1.363 3.398 -1.112 1.00 95.89 5 A 1 ATOM 35 C C . GLY A 1 5 ? 0.996 2.240 -0.206 1.00 96.88 5 A 1 ATOM 36 O O . GLY A 1 5 ? 1.567 1.154 -0.297 1.00 96.38 5 A 1 ATOM 37 N N . LEU A 1 6 ? 0.021 2.469 0.659 1.00 95.49 6 A 1 ATOM 38 C CA . LEU A 1 6 ? -0.434 1.443 1.590 1.00 96.25 6 A 1 ATOM 39 C C . LEU A 1 6 ? -1.075 0.278 0.850 1.00 96.94 6 A 1 ATOM 40 O O . LEU A 1 6 ? -0.835 -0.883 1.176 1.00 95.85 6 A 1 ATOM 41 C CB . LEU A 1 6 ? -1.435 2.043 2.577 1.00 95.64 6 A 1 ATOM 42 C CG . LEU A 1 6 ? -0.837 3.092 3.512 1.00 92.64 6 A 1 ATOM 43 C CD1 . LEU A 1 6 ? -1.929 3.723 4.360 1.00 90.77 6 A 1 ATOM 44 C CD2 . LEU A 1 6 ? 0.231 2.474 4.393 1.00 89.48 6 A 1 ATOM 45 N N . VAL A 1 7 ? -1.884 0.585 -0.146 1.00 96.22 7 A 1 ATOM 46 C CA . VAL A 1 7 ? -2.557 -0.443 -0.936 1.00 96.32 7 A 1 ATOM 47 C C . VAL A 1 7 ? -1.544 -1.367 -1.598 1.00 96.71 7 A 1 ATOM 48 O O . VAL A 1 7 ? -1.680 -2.592 -1.563 1.00 95.79 7 A 1 ATOM 49 C CB . VAL A 1 7 ? -3.455 0.183 -2.008 1.00 95.59 7 A 1 ATOM 50 C CG1 . VAL A 1 7 ? -4.022 -0.893 -2.924 1.00 92.09 7 A 1 ATOM 51 C CG2 . VAL A 1 7 ? -4.578 0.965 -1.355 1.00 92.85 7 A 1 ATOM 52 N N . GLY A 1 8 ? -0.529 -0.776 -2.202 1.00 95.51 8 A 1 ATOM 53 C CA . GLY A 1 8 ? 0.507 -1.562 -2.859 1.00 95.64 8 A 1 ATOM 54 C C . GLY A 1 8 ? 1.264 -2.424 -1.872 1.00 96.56 8 A 1 ATOM 55 O O . GLY A 1 8 ? 1.550 -3.592 -2.139 1.00 96.25 8 A 1 ATOM 56 N N . LEU A 1 9 ? 1.575 -1.857 -0.721 1.00 96.27 9 A 1 ATOM 57 C CA . LEU A 1 9 ? 2.294 -2.573 0.325 1.00 96.32 9 A 1 ATOM 58 C C . LEU A 1 9 ? 1.505 -3.784 0.805 1.00 96.91 9 A 1 ATOM 59 O O . LEU A 1 9 ? 2.051 -4.883 0.931 1.00 95.97 9 A 1 ATOM 60 C CB . LEU A 1 9 ? 2.564 -1.640 1.505 1.00 95.64 9 A 1 ATOM 61 C CG . LEU A 1 9 ? 3.253 -2.311 2.683 1.00 93.08 9 A 1 ATOM 62 C CD1 . LEU A 1 9 ? 4.636 -2.787 2.292 1.00 91.41 9 A 1 ATOM 63 C CD2 . LEU A 1 9 ? 3.325 -1.359 3.863 1.00 90.39 9 A 1 ATOM 64 N N . VAL A 1 10 ? 0.229 -3.580 1.080 1.00 95.83 10 A 1 ATOM 65 C CA . VAL A 1 10 ? -0.638 -4.655 1.551 1.00 95.84 10 A 1 ATOM 66 C C . VAL A 1 10 ? -0.749 -5.761 0.516 1.00 96.43 10 A 1 ATOM 67 O O . VAL A 1 10 ? -0.691 -6.946 0.847 1.00 95.45 10 A 1 ATOM 68 C CB . VAL A 1 10 ? -2.039 -4.125 1.882 1.00 95.06 10 A 1 ATOM 69 C CG1 . VAL A 1 10 ? -2.973 -5.272 2.239 1.00 91.15 10 A 1 ATOM 70 C CG2 . VAL A 1 10 ? -1.960 -3.130 3.021 1.00 92.14 10 A 1 ATOM 71 N N . GLY A 1 11 ? -0.911 -5.380 -0.741 1.00 95.01 11 A 1 ATOM 72 C CA . GLY A 1 11 ? -1.032 -6.358 -1.814 1.00 94.47 11 A 1 ATOM 73 C C . GLY A 1 11 ? 0.211 -7.205 -1.955 1.00 95.91 11 A 1 ATOM 74 O O . GLY A 1 11 ? 0.132 -8.427 -2.089 1.00 95.70 11 A 1 ATOM 75 N N . VAL A 1 12 ? 1.373 -6.574 -1.914 1.00 96.34 12 A 1 ATOM 76 C CA . VAL A 1 12 ? 2.644 -7.285 -2.036 1.00 96.50 12 A 1 ATOM 77 C C . VAL A 1 12 ? 2.853 -8.235 -0.869 1.00 96.93 12 A 1 ATOM 78 O O . VAL A 1 12 ? 3.259 -9.384 -1.054 1.00 96.14 12 A 1 ATOM 79 C CB . VAL A 1 12 ? 3.819 -6.305 -2.101 1.00 95.56 12 A 1 ATOM 80 C CG1 . VAL A 1 12 ? 5.143 -7.055 -2.080 1.00 90.85 12 A 1 ATOM 81 C CG2 . VAL A 1 12 ? 3.713 -5.451 -3.348 1.00 92.45 12 A 1 ATOM 82 N N . ALA A 1 13 ? 2.580 -7.758 0.335 1.00 96.57 13 A 1 ATOM 83 C CA . ALA A 1 13 ? 2.747 -8.571 1.532 1.00 96.44 13 A 1 ATOM 84 C C . ALA A 1 13 ? 1.765 -9.735 1.556 1.00 96.88 13 A 1 ATOM 85 O O . ALA A 1 13 ? 2.091 -10.824 2.030 1.00 95.91 13 A 1 ATOM 86 C CB . ALA A 1 13 ? 2.557 -7.714 2.775 1.00 95.81 13 A 1 ATOM 87 N N . ASN A 1 14 ? 0.572 -9.497 1.067 1.00 94.23 14 A 1 ATOM 88 C CA . ASN A 1 14 ? -0.471 -10.519 1.053 1.00 94.54 14 A 1 ATOM 89 C C . ASN A 1 14 ? -0.191 -11.601 0.023 1.00 95.12 14 A 1 ATOM 90 O O . ASN A 1 14 ? -0.286 -12.800 0.314 1.00 94.14 14 A 1 ATOM 91 C CB . ASN A 1 14 ? -1.829 -9.883 0.763 1.00 93.45 14 A 1 ATOM 92 C CG . ASN A 1 14 ? -2.946 -10.898 0.824 1.00 90.37 14 A 1 ATOM 93 O OD1 . ASN A 1 14 ? -3.340 -11.333 1.894 1.00 88.25 14 A 1 ATOM 94 N ND2 . ASN A 1 14 ? -3.479 -11.272 -0.327 1.00 85.99 14 A 1 ATOM 95 N N . ALA A 1 15 ? 0.133 -11.176 -1.189 1.00 93.45 15 A 1 ATOM 96 C CA . ALA A 1 15 ? 0.401 -12.106 -2.284 1.00 92.30 15 A 1 ATOM 97 C C . ALA A 1 15 ? 1.864 -12.512 -2.280 1.00 91.09 15 A 1 ATOM 98 O O . ALA A 1 15 ? 2.167 -13.675 -1.915 1.00 87.28 15 A 1 ATOM 99 C CB . ALA A 1 15 ? 0.018 -11.480 -3.622 1.00 88.56 15 A 1 ATOM 100 O OXT . ALA A 1 15 ? 2.692 -11.674 -2.639 1.00 81.84 15 A 1 #