# 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_spkb26571 # _entry.id spkb26571 # 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" "C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" C([C@@H](C(=O)O)N)C(=O)O ? "L-PEPTIDE LINKING" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "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" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[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 TYR 2 1 n ASP 3 1 n VAL 4 1 n ILE 5 1 n VAL 6 1 n ILE 7 1 n GLY 8 1 n ALA 9 1 n GLY 10 1 n TRP 11 1 n CYS 12 1 n GLY 13 1 n LEU 14 1 n VAL 15 1 n ALA 16 1 n ALA 17 # _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 @ 2025-07-12 07:48:08)" _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 92.25 _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 86.73 1 1 A TYR 2 2 87.03 1 2 A ASP 3 2 91.56 1 3 A VAL 4 2 95.03 1 4 A ILE 5 2 93.35 1 5 A VAL 6 2 94.32 1 6 A ILE 7 2 92.75 1 7 A GLY 8 2 94.16 1 8 A ALA 9 2 94.66 1 9 A GLY 10 2 94.48 1 10 A TRP 11 2 92.71 1 11 A CYS 12 2 93.67 1 12 A GLY 13 2 94.58 1 13 A LEU 14 2 93.09 1 14 A VAL 15 2 94.80 1 15 A ALA 16 2 94.65 1 16 A ALA 17 2 88.36 1 17 # _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 TYR . 2 A 2 A 3 1 n ASP . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n ILE . 7 A 7 A 8 1 n GLY . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n GLY . 10 A 10 A 11 1 n TRP . 11 A 11 A 12 1 n CYS . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n ALA . 17 A 17 # _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 ? -12.047 -5.175 3.919 1.00 89.32 1 A 1 ATOM 2 C CA . MET A 1 1 ? -10.627 -5.572 4.012 1.00 92.23 1 A 1 ATOM 3 C C . MET A 1 1 ? -9.696 -4.367 3.919 1.00 93.02 1 A 1 ATOM 4 O O . MET A 1 1 ? -9.857 -3.524 3.040 1.00 91.02 1 A 1 ATOM 5 C CB . MET A 1 1 ? -10.275 -6.551 2.881 1.00 88.15 1 A 1 ATOM 6 C CG . MET A 1 1 ? -9.780 -7.889 3.389 1.00 83.93 1 A 1 ATOM 7 S SD . MET A 1 1 ? -11.125 -8.985 3.773 1.00 81.61 1 A 1 ATOM 8 C CE . MET A 1 1 ? -10.520 -9.759 5.261 1.00 74.55 1 A 1 ATOM 9 N N . TYR A 1 2 ? -8.732 -4.304 4.834 1.00 87.62 2 A 1 ATOM 10 C CA . TYR A 1 2 ? -7.758 -3.215 4.842 1.00 90.97 2 A 1 ATOM 11 C C . TYR A 1 2 ? -6.609 -3.483 3.873 1.00 93.19 2 A 1 ATOM 12 O O . TYR A 1 2 ? -5.743 -2.628 3.674 1.00 91.47 2 A 1 ATOM 13 C CB . TYR A 1 2 ? -7.212 -3.022 6.258 1.00 88.73 2 A 1 ATOM 14 C CG . TYR A 1 2 ? -6.757 -4.320 6.894 1.00 87.69 2 A 1 ATOM 15 C CD1 . TYR A 1 2 ? -5.499 -4.835 6.617 1.00 85.89 2 A 1 ATOM 16 C CD2 . TYR A 1 2 ? -7.585 -5.007 7.770 1.00 85.40 2 A 1 ATOM 17 C CE1 . TYR A 1 2 ? -5.080 -6.017 7.193 1.00 83.98 2 A 1 ATOM 18 C CE2 . TYR A 1 2 ? -7.168 -6.197 8.351 1.00 83.27 2 A 1 ATOM 19 C CZ . TYR A 1 2 ? -5.917 -6.693 8.061 1.00 84.90 2 A 1 ATOM 20 O OH . TYR A 1 2 ? -5.501 -7.866 8.636 1.00 81.26 2 A 1 ATOM 21 N N . ASP A 1 3 ? -6.617 -4.669 3.290 1.00 92.22 3 A 1 ATOM 22 C CA . ASP A 1 3 ? -5.568 -5.068 2.347 1.00 94.84 3 A 1 ATOM 23 C C . ASP A 1 3 ? -5.464 -4.076 1.198 1.00 96.24 3 A 1 ATOM 24 O O . ASP A 1 3 ? -4.366 -3.706 0.778 1.00 95.24 3 A 1 ATOM 25 C CB . ASP A 1 3 ? -5.864 -6.464 1.795 1.00 93.28 3 A 1 ATOM 26 C CG . ASP A 1 3 ? -5.761 -7.524 2.868 1.00 88.89 3 A 1 ATOM 27 O OD1 . ASP A 1 3 ? -6.628 -7.563 3.746 1.00 86.55 3 A 1 ATOM 28 O OD2 . ASP A 1 3 ? -4.798 -8.319 2.813 1.00 85.18 3 A 1 ATOM 29 N N . VAL A 1 4 ? -6.617 -3.639 0.709 1.00 96.00 4 A 1 ATOM 30 C CA . VAL A 1 4 ? -6.659 -2.680 -0.395 1.00 96.59 4 A 1 ATOM 31 C C . VAL A 1 4 ? -6.030 -1.353 0.015 1.00 96.84 4 A 1 ATOM 32 O O . VAL A 1 4 ? -5.286 -0.734 -0.750 1.00 95.84 4 A 1 ATOM 33 C CB . VAL A 1 4 ? -8.103 -2.441 -0.859 1.00 95.45 4 A 1 ATOM 34 C CG1 . VAL A 1 4 ? -8.130 -1.450 -2.016 1.00 91.99 4 A 1 ATOM 35 C CG2 . VAL A 1 4 ? -8.750 -3.755 -1.270 1.00 92.47 4 A 1 ATOM 36 N N . ILE A 1 5 ? -6.343 -0.924 1.231 1.00 95.65 5 A 1 ATOM 37 C CA . ILE A 1 5 ? -5.818 0.335 1.751 1.00 95.59 5 A 1 ATOM 38 C C . ILE A 1 5 ? -4.310 0.248 1.951 1.00 96.05 5 A 1 ATOM 39 O O . ILE A 1 5 ? -3.571 1.177 1.621 1.00 95.59 5 A 1 ATOM 40 C CB . ILE A 1 5 ? -6.495 0.701 3.082 1.00 94.62 5 A 1 ATOM 41 C CG1 . ILE A 1 5 ? -8.015 0.784 2.907 1.00 91.65 5 A 1 ATOM 42 C CG2 . ILE A 1 5 ? -5.952 2.031 3.607 1.00 91.04 5 A 1 ATOM 43 C CD1 . ILE A 1 5 ? -8.441 1.815 1.871 1.00 86.59 5 A 1 ATOM 44 N N . VAL A 1 6 ? -3.865 -0.874 2.501 1.00 94.85 6 A 1 ATOM 45 C CA . VAL A 1 6 ? -2.441 -1.088 2.755 1.00 95.41 6 A 1 ATOM 46 C C . VAL A 1 6 ? -1.648 -1.069 1.453 1.00 95.37 6 A 1 ATOM 47 O O . VAL A 1 6 ? -0.592 -0.435 1.362 1.00 95.26 6 A 1 ATOM 48 C CB . VAL A 1 6 ? -2.209 -2.424 3.479 1.00 94.52 6 A 1 ATOM 49 C CG1 . VAL A 1 6 ? -0.715 -2.690 3.637 1.00 91.96 6 A 1 ATOM 50 C CG2 . VAL A 1 6 ? -2.888 -2.408 4.842 1.00 92.87 6 A 1 ATOM 51 N N . ILE A 1 7 ? -2.168 -1.764 0.451 1.00 95.46 7 A 1 ATOM 52 C CA . ILE A 1 7 ? -1.510 -1.829 -0.850 1.00 94.97 7 A 1 ATOM 53 C C . ILE A 1 7 ? -1.478 -0.453 -1.501 1.00 94.98 7 A 1 ATOM 54 O O . ILE A 1 7 ? -0.458 -0.042 -2.064 1.00 94.06 7 A 1 ATOM 55 C CB . ILE A 1 7 ? -2.228 -2.832 -1.772 1.00 94.25 7 A 1 ATOM 56 C CG1 . ILE A 1 7 ? -2.103 -4.247 -1.207 1.00 91.56 7 A 1 ATOM 57 C CG2 . ILE A 1 7 ? -1.631 -2.776 -3.179 1.00 91.19 7 A 1 ATOM 58 C CD1 . ILE A 1 7 ? -2.988 -5.248 -1.914 1.00 85.56 7 A 1 ATOM 59 N N . GLY A 1 8 ? -2.598 0.254 -1.411 1.00 93.97 8 A 1 ATOM 60 C CA . GLY A 1 8 ? -2.688 1.583 -1.996 1.00 93.51 8 A 1 ATOM 61 C C . GLY A 1 8 ? -1.723 2.555 -1.352 1.00 94.72 8 A 1 ATOM 62 O O . GLY A 1 8 ? -1.017 3.297 -2.034 1.00 94.42 8 A 1 ATOM 63 N N . ALA A 1 9 ? -1.685 2.547 -0.018 1.00 94.87 9 A 1 ATOM 64 C CA . ALA A 1 9 ? -0.796 3.433 0.726 1.00 95.25 9 A 1 ATOM 65 C C . ALA A 1 9 ? 0.667 3.079 0.479 1.00 95.51 9 A 1 ATOM 66 O O . ALA A 1 9 ? 1.513 3.960 0.325 1.00 93.22 9 A 1 ATOM 67 C CB . ALA A 1 9 ? -1.108 3.351 2.216 1.00 94.44 9 A 1 ATOM 68 N N . GLY A 1 10 ? 0.950 1.778 0.449 1.00 94.23 10 A 1 ATOM 69 C CA . GLY A 1 10 ? 2.313 1.310 0.214 1.00 94.14 10 A 1 ATOM 70 C C . GLY A 1 10 ? 2.820 1.697 -1.157 1.00 95.28 10 A 1 ATOM 71 O O . GLY A 1 10 ? 3.949 2.171 -1.307 1.00 94.29 10 A 1 ATOM 72 N N . TRP A 1 11 ? 1.972 1.492 -2.164 1.00 93.86 11 A 1 ATOM 73 C CA . TRP A 1 11 ? 2.340 1.841 -3.534 1.00 94.25 11 A 1 ATOM 74 C C . TRP A 1 11 ? 2.528 3.341 -3.680 1.00 95.26 11 A 1 ATOM 75 O O . TRP A 1 11 ? 3.475 3.800 -4.322 1.00 94.78 11 A 1 ATOM 76 C CB . TRP A 1 11 ? 1.266 1.350 -4.509 1.00 93.75 11 A 1 ATOM 77 C CG . TRP A 1 11 ? 1.663 1.544 -5.937 1.00 93.13 11 A 1 ATOM 78 C CD1 . TRP A 1 11 ? 1.079 2.363 -6.848 1.00 91.86 11 A 1 ATOM 79 C CD2 . TRP A 1 11 ? 2.758 0.901 -6.618 1.00 93.42 11 A 1 ATOM 80 N NE1 . TRP A 1 11 ? 1.737 2.273 -8.048 1.00 91.39 11 A 1 ATOM 81 C CE2 . TRP A 1 11 ? 2.771 1.386 -7.944 1.00 92.38 11 A 1 ATOM 82 C CE3 . TRP A 1 11 ? 3.720 -0.029 -6.233 1.00 91.58 11 A 1 ATOM 83 C CZ2 . TRP A 1 11 ? 3.715 0.966 -8.880 1.00 92.02 11 A 1 ATOM 84 C CZ3 . TRP A 1 11 ? 4.662 -0.453 -7.163 1.00 90.44 11 A 1 ATOM 85 C CH2 . TRP A 1 11 ? 4.652 0.042 -8.477 1.00 89.77 11 A 1 ATOM 86 N N . CYS A 1 12 ? 1.625 4.101 -3.068 1.00 95.13 12 A 1 ATOM 87 C CA . CYS A 1 12 ? 1.705 5.560 -3.118 1.00 94.91 12 A 1 ATOM 88 C C . CYS A 1 12 ? 3.013 6.044 -2.496 1.00 94.97 12 A 1 ATOM 89 O O . CYS A 1 12 ? 3.647 6.972 -2.992 1.00 92.68 12 A 1 ATOM 90 C CB . CYS A 1 12 ? 0.522 6.184 -2.375 1.00 93.33 12 A 1 ATOM 91 S SG . CYS A 1 12 ? 0.464 7.977 -2.547 1.00 91.03 12 A 1 ATOM 92 N N . GLY A 1 13 ? 3.405 5.402 -1.397 1.00 93.82 13 A 1 ATOM 93 C CA . GLY A 1 13 ? 4.649 5.754 -0.721 1.00 94.17 13 A 1 ATOM 94 C C . GLY A 1 13 ? 5.861 5.473 -1.582 1.00 95.71 13 A 1 ATOM 95 O O . GLY A 1 13 ? 6.816 6.253 -1.611 1.00 94.63 13 A 1 ATOM 96 N N . LEU A 1 14 ? 5.818 4.348 -2.294 1.00 94.24 14 A 1 ATOM 97 C CA . LEU A 1 14 ? 6.915 3.969 -3.180 1.00 95.12 14 A 1 ATOM 98 C C . LEU A 1 14 ? 7.066 4.972 -4.314 1.00 96.13 14 A 1 ATOM 99 O O . LEU A 1 14 ? 8.182 5.336 -4.692 1.00 95.34 14 A 1 ATOM 100 C CB . LEU A 1 14 ? 6.670 2.575 -3.768 1.00 94.32 14 A 1 ATOM 101 C CG . LEU A 1 14 ? 7.809 2.059 -4.637 1.00 91.43 14 A 1 ATOM 102 C CD1 . LEU A 1 14 ? 9.038 1.777 -3.787 1.00 89.77 14 A 1 ATOM 103 C CD2 . LEU A 1 14 ? 7.378 0.808 -5.382 1.00 88.33 14 A 1 ATOM 104 N N . VAL A 1 15 ? 5.938 5.411 -4.856 1.00 95.64 15 A 1 ATOM 105 C CA . VAL A 1 15 ? 5.938 6.386 -5.945 1.00 95.78 15 A 1 ATOM 106 C C . VAL A 1 15 ? 6.493 7.721 -5.466 1.00 96.08 15 A 1 ATOM 107 O O . VAL A 1 15 ? 7.219 8.406 -6.190 1.00 95.61 15 A 1 ATOM 108 C CB . VAL A 1 15 ? 4.520 6.593 -6.506 1.00 94.68 15 A 1 ATOM 109 C CG1 . VAL A 1 15 ? 4.520 7.677 -7.579 1.00 92.77 15 A 1 ATOM 110 C CG2 . VAL A 1 15 ? 3.984 5.292 -7.078 1.00 93.04 15 A 1 ATOM 111 N N . ALA A 1 16 ? 6.134 8.094 -4.240 1.00 94.91 16 A 1 ATOM 112 C CA . ALA A 1 16 ? 6.590 9.351 -3.658 1.00 95.02 16 A 1 ATOM 113 C C . ALA A 1 16 ? 8.095 9.328 -3.416 1.00 95.41 16 A 1 ATOM 114 O O . ALA A 1 16 ? 8.756 10.364 -3.487 1.00 94.25 16 A 1 ATOM 115 C CB . ALA A 1 16 ? 5.860 9.619 -2.347 1.00 93.68 16 A 1 ATOM 116 N N . ALA A 1 17 ? 8.613 8.136 -3.122 1.00 91.93 17 A 1 ATOM 117 C CA . ALA A 1 17 ? 10.044 7.964 -2.865 1.00 91.60 17 A 1 ATOM 118 C C . ALA A 1 17 ? 10.852 8.270 -4.122 1.00 90.93 17 A 1 ATOM 119 O O . ALA A 1 17 ? 11.809 9.057 -4.037 1.00 87.75 17 A 1 ATOM 120 C CB . ALA A 1 17 ? 10.327 6.545 -2.382 1.00 87.73 17 A 1 ATOM 121 O OXT . ALA A 1 17 ? 10.541 7.712 -5.170 1.00 80.21 17 A 1 #