# 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_spkb36532 # _entry.id spkb36532 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)O)N ? "L-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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[C@@H](C(=O)O)N ? "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" "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" "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 TRP 2 1 n THR 3 1 n ILE 4 1 n ALA 5 1 n GLN 6 1 n LEU 7 1 n ALA 8 1 n VAL 9 1 n PHE 10 1 n ALA 11 1 n ILE 12 1 n LEU 13 1 n ALA 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 @ 2025-07-04 04:53:10)" _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 95.94 _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 89.05 1 1 A TRP 2 2 93.53 1 2 A THR 3 2 96.29 1 3 A ILE 4 2 96.82 1 4 A ALA 5 2 98.48 1 5 A GLN 6 2 95.51 1 6 A LEU 7 2 97.50 1 7 A ALA 8 2 98.50 1 8 A VAL 9 2 98.32 1 9 A PHE 10 2 95.50 1 10 A ALA 11 2 98.24 1 11 A ILE 12 2 97.79 1 12 A LEU 13 2 97.33 1 13 A ALA 14 2 97.97 1 14 A LEU 15 2 96.22 1 15 A ALA 16 2 93.13 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 TRP . 2 A 2 A 3 1 n THR . 3 A 3 A 4 1 n ILE . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n GLN . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n PHE . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n ILE . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n ALA . 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 ? -5.981 4.938 -7.379 1.00 92.54 1 A 1 ATOM 2 C CA . MET A 1 1 ? -4.517 5.093 -7.468 1.00 93.32 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.806 3.790 -7.107 1.00 94.11 1 A 1 ATOM 4 O O . MET A 1 1 ? -3.046 3.245 -7.902 1.00 92.91 1 A 1 ATOM 5 C CB . MET A 1 1 ? -4.035 6.215 -6.539 1.00 89.86 1 A 1 ATOM 6 C CG . MET A 1 1 ? -2.734 6.821 -6.997 1.00 86.33 1 A 1 ATOM 7 S SD . MET A 1 1 ? -2.230 8.211 -5.953 1.00 85.53 1 A 1 ATOM 8 C CE . MET A 1 1 ? -3.173 9.528 -6.709 1.00 77.81 1 A 1 ATOM 9 N N . TRP A 1 2 ? -4.064 3.279 -5.892 1.00 94.53 2 A 1 ATOM 10 C CA . TRP A 1 2 ? -3.467 2.027 -5.428 1.00 95.70 2 A 1 ATOM 11 C C . TRP A 1 2 ? -4.542 0.983 -5.169 1.00 96.81 2 A 1 ATOM 12 O O . TRP A 1 2 ? -5.720 1.316 -5.014 1.00 96.03 2 A 1 ATOM 13 C CB . TRP A 1 2 ? -2.669 2.272 -4.152 1.00 94.98 2 A 1 ATOM 14 C CG . TRP A 1 2 ? -1.356 2.957 -4.402 1.00 94.30 2 A 1 ATOM 15 C CD1 . TRP A 1 2 ? -1.152 4.127 -5.055 1.00 92.31 2 A 1 ATOM 16 C CD2 . TRP A 1 2 ? -0.047 2.509 -3.983 1.00 94.09 2 A 1 ATOM 17 N NE1 . TRP A 1 2 ? 0.191 4.442 -5.079 1.00 91.54 2 A 1 ATOM 18 C CE2 . TRP A 1 2 ? 0.897 3.464 -4.425 1.00 93.01 2 A 1 ATOM 19 C CE3 . TRP A 1 2 ? 0.408 1.390 -3.281 1.00 91.77 2 A 1 ATOM 20 C CZ2 . TRP A 1 2 ? 2.265 3.329 -4.177 1.00 92.39 2 A 1 ATOM 21 C CZ3 . TRP A 1 2 ? 1.766 1.260 -3.032 1.00 90.96 2 A 1 ATOM 22 C CH2 . TRP A 1 2 ? 2.687 2.219 -3.481 1.00 91.00 2 A 1 ATOM 23 N N . THR A 1 3 ? -4.128 -0.276 -5.115 1.00 97.24 3 A 1 ATOM 24 C CA . THR A 1 3 ? -5.071 -1.358 -4.849 1.00 97.59 3 A 1 ATOM 25 C C . THR A 1 3 ? -5.316 -1.503 -3.348 1.00 98.11 3 A 1 ATOM 26 O O . THR A 1 3 ? -4.590 -0.943 -2.533 1.00 97.73 3 A 1 ATOM 27 C CB . THR A 1 3 ? -4.546 -2.689 -5.405 1.00 96.77 3 A 1 ATOM 28 O OG1 . THR A 1 3 ? -3.126 -2.679 -5.426 1.00 93.57 3 A 1 ATOM 29 C CG2 . THR A 1 3 ? -5.074 -2.932 -6.810 1.00 93.03 3 A 1 ATOM 30 N N . ILE A 1 4 ? -6.344 -2.269 -2.998 1.00 98.45 4 A 1 ATOM 31 C CA . ILE A 1 4 ? -6.685 -2.489 -1.591 1.00 98.42 4 A 1 ATOM 32 C C . ILE A 1 4 ? -5.546 -3.203 -0.870 1.00 98.56 4 A 1 ATOM 33 O O . ILE A 1 4 ? -5.232 -2.890 0.284 1.00 98.44 4 A 1 ATOM 34 C CB . ILE A 1 4 ? -7.987 -3.307 -1.473 1.00 98.08 4 A 1 ATOM 35 C CG1 . ILE A 1 4 ? -9.145 -2.561 -2.141 1.00 95.86 4 A 1 ATOM 36 C CG2 . ILE A 1 4 ? -8.322 -3.557 0.000 1.00 95.43 4 A 1 ATOM 37 C CD1 . ILE A 1 4 ? -10.314 -3.465 -2.464 1.00 91.33 4 A 1 ATOM 38 N N . ALA A 1 5 ? -4.921 -4.157 -1.552 1.00 98.39 5 A 1 ATOM 39 C CA . ALA A 1 5 ? -3.814 -4.912 -0.974 1.00 98.50 5 A 1 ATOM 40 C C . ALA A 1 5 ? -2.605 -4.015 -0.723 1.00 98.65 5 A 1 ATOM 41 O O . ALA A 1 5 ? -1.958 -4.112 0.318 1.00 98.55 5 A 1 ATOM 42 C CB . ALA A 1 5 ? -3.439 -6.062 -1.896 1.00 98.29 5 A 1 ATOM 43 N N . GLN A 1 6 ? -2.319 -3.133 -1.669 1.00 98.48 6 A 1 ATOM 44 C CA . GLN A 1 6 ? -1.191 -2.214 -1.551 1.00 98.41 6 A 1 ATOM 45 C C . GLN A 1 6 ? -1.407 -1.234 -0.401 1.00 98.54 6 A 1 ATOM 46 O O . GLN A 1 6 ? -0.486 -0.938 0.355 1.00 98.41 6 A 1 ATOM 47 C CB . GLN A 1 6 ? -1.012 -1.449 -2.862 1.00 98.14 6 A 1 ATOM 48 C CG . GLN A 1 6 ? -0.550 -2.329 -4.003 1.00 95.82 6 A 1 ATOM 49 C CD . GLN A 1 6 ? 0.955 -2.298 -4.180 1.00 94.28 6 A 1 ATOM 50 O OE1 . GLN A 1 6 ? 1.681 -3.040 -3.542 1.00 89.39 6 A 1 ATOM 51 N NE2 . GLN A 1 6 ? 1.429 -1.423 -5.046 1.00 88.13 6 A 1 ATOM 52 N N . LEU A 1 7 ? -2.625 -0.736 -0.271 1.00 98.61 7 A 1 ATOM 53 C CA . LEU A 1 7 ? -2.966 0.196 0.802 1.00 98.58 7 A 1 ATOM 54 C C . LEU A 1 7 ? -2.796 -0.455 2.168 1.00 98.70 7 A 1 ATOM 55 O O . LEU A 1 7 ? -2.312 0.177 3.108 1.00 98.67 7 A 1 ATOM 56 C CB . LEU A 1 7 ? -4.408 0.669 0.628 1.00 98.40 7 A 1 ATOM 57 C CG . LEU A 1 7 ? -4.530 1.958 -0.177 1.00 96.64 7 A 1 ATOM 58 C CD1 . LEU A 1 7 ? -5.875 2.040 -0.866 1.00 95.20 7 A 1 ATOM 59 C CD2 . LEU A 1 7 ? -4.323 3.158 0.736 1.00 95.24 7 A 1 ATOM 60 N N . ALA A 1 8 ? -3.201 -1.722 2.280 1.00 98.44 8 A 1 ATOM 61 C CA . ALA A 1 8 ? -3.092 -2.458 3.537 1.00 98.50 8 A 1 ATOM 62 C C . ALA A 1 8 ? -1.631 -2.620 3.947 1.00 98.67 8 A 1 ATOM 63 O O . ALA A 1 8 ? -1.280 -2.420 5.111 1.00 98.59 8 A 1 ATOM 64 C CB . ALA A 1 8 ? -3.753 -3.823 3.401 1.00 98.32 8 A 1 ATOM 65 N N . VAL A 1 9 ? -0.779 -2.969 2.993 1.00 98.57 9 A 1 ATOM 66 C CA . VAL A 1 9 ? 0.647 -3.156 3.257 1.00 98.60 9 A 1 ATOM 67 C C . VAL A 1 9 ? 1.298 -1.828 3.623 1.00 98.69 9 A 1 ATOM 68 O O . VAL A 1 9 ? 2.141 -1.764 4.518 1.00 98.59 9 A 1 ATOM 69 C CB . VAL A 1 9 ? 1.358 -3.766 2.037 1.00 98.36 9 A 1 ATOM 70 C CG1 . VAL A 1 9 ? 2.833 -3.980 2.323 1.00 97.75 9 A 1 ATOM 71 C CG2 . VAL A 1 9 ? 0.707 -5.081 1.644 1.00 97.68 9 A 1 ATOM 72 N N . PHE A 1 10 ? 0.900 -0.776 2.933 1.00 98.43 10 A 1 ATOM 73 C CA . PHE A 1 10 ? 1.446 0.552 3.186 1.00 98.29 10 A 1 ATOM 74 C C . PHE A 1 10 ? 1.102 1.023 4.595 1.00 98.53 10 A 1 ATOM 75 O O . PHE A 1 10 ? 1.930 1.624 5.278 1.00 98.45 10 A 1 ATOM 76 C CB . PHE A 1 10 ? 0.899 1.537 2.155 1.00 97.78 10 A 1 ATOM 77 C CG . PHE A 1 10 ? 1.784 2.744 1.986 1.00 96.00 10 A 1 ATOM 78 C CD1 . PHE A 1 10 ? 3.030 2.626 1.390 1.00 93.52 10 A 1 ATOM 79 C CD2 . PHE A 1 10 ? 1.360 3.991 2.424 1.00 93.78 10 A 1 ATOM 80 C CE1 . PHE A 1 10 ? 3.847 3.736 1.236 1.00 92.24 10 A 1 ATOM 81 C CE2 . PHE A 1 10 ? 2.176 5.103 2.273 1.00 91.97 10 A 1 ATOM 82 C CZ . PHE A 1 10 ? 3.422 4.979 1.678 1.00 91.54 10 A 1 ATOM 83 N N . ALA A 1 11 ? -0.126 0.744 5.024 1.00 98.23 11 A 1 ATOM 84 C CA . ALA A 1 11 ? -0.579 1.134 6.360 1.00 98.24 11 A 1 ATOM 85 C C . ALA A 1 11 ? 0.221 0.412 7.440 1.00 98.48 11 A 1 ATOM 86 O O . ALA A 1 11 ? 0.603 1.015 8.442 1.00 98.35 11 A 1 ATOM 87 C CB . ALA A 1 11 ? -2.063 0.827 6.516 1.00 97.90 11 A 1 ATOM 88 N N . ILE A 1 12 ? 0.468 -0.881 7.235 1.00 98.67 12 A 1 ATOM 89 C CA . ILE A 1 12 ? 1.223 -1.681 8.198 1.00 98.59 12 A 1 ATOM 90 C C . ILE A 1 12 ? 2.684 -1.250 8.219 1.00 98.64 12 A 1 ATOM 91 O O . ILE A 1 12 ? 3.298 -1.155 9.288 1.00 98.39 12 A 1 ATOM 92 C CB . ILE A 1 12 ? 1.114 -3.180 7.859 1.00 98.34 12 A 1 ATOM 93 C CG1 . ILE A 1 12 ? -0.338 -3.654 7.963 1.00 97.38 12 A 1 ATOM 94 C CG2 . ILE A 1 12 ? 1.988 -4.003 8.814 1.00 97.26 12 A 1 ATOM 95 C CD1 . ILE A 1 12 ? -0.618 -4.869 7.108 1.00 95.07 12 A 1 ATOM 96 N N . LEU A 1 13 ? 3.242 -0.992 7.047 1.00 98.58 13 A 1 ATOM 97 C CA . LEU A 1 13 ? 4.636 -0.578 6.923 1.00 98.43 13 A 1 ATOM 98 C C . LEU A 1 13 ? 4.863 0.760 7.613 1.00 98.52 13 A 1 ATOM 99 O O . LEU A 1 13 ? 5.873 0.963 8.288 1.00 98.31 13 A 1 ATOM 100 C CB . LEU A 1 13 ? 5.025 -0.492 5.440 1.00 98.04 13 A 1 ATOM 101 C CG . LEU A 1 13 ? 6.446 -0.961 5.113 1.00 96.63 13 A 1 ATOM 102 C CD1 . LEU A 1 13 ? 7.499 -0.120 5.805 1.00 95.17 13 A 1 ATOM 103 C CD2 . LEU A 1 13 ? 6.610 -2.428 5.449 1.00 94.93 13 A 1 ATOM 104 N N . ALA A 1 14 ? 3.930 1.675 7.444 1.00 98.27 14 A 1 ATOM 105 C CA . ALA A 1 14 ? 4.027 3.000 8.052 1.00 98.07 14 A 1 ATOM 106 C C . ALA A 1 14 ? 3.847 2.934 9.568 1.00 98.27 14 A 1 ATOM 107 O O . ALA A 1 14 ? 4.453 3.711 10.304 1.00 97.86 14 A 1 ATOM 108 C CB . ALA A 1 14 ? 2.982 3.927 7.441 1.00 97.38 14 A 1 ATOM 109 N N . LEU A 1 15 ? 3.000 2.016 10.031 1.00 98.24 15 A 1 ATOM 110 C CA . LEU A 1 15 ? 2.738 1.854 11.462 1.00 98.07 15 A 1 ATOM 111 C C . LEU A 1 15 ? 3.855 1.091 12.158 1.00 98.17 15 A 1 ATOM 112 O O . LEU A 1 15 ? 4.249 1.434 13.276 1.00 97.34 15 A 1 ATOM 113 C CB . LEU A 1 15 ? 1.400 1.138 11.666 1.00 97.44 15 A 1 ATOM 114 C CG . LEU A 1 15 ? 0.186 2.066 11.679 1.00 95.52 15 A 1 ATOM 115 C CD1 . LEU A 1 15 ? -1.075 1.313 11.302 1.00 93.19 15 A 1 ATOM 116 C CD2 . LEU A 1 15 ? 0.033 2.701 13.057 1.00 91.83 15 A 1 ATOM 117 N N . ALA A 1 16 ? 4.352 0.046 11.507 1.00 96.85 16 A 1 ATOM 118 C CA . ALA A 1 16 ? 5.401 -0.797 12.069 1.00 95.43 16 A 1 ATOM 119 C C . ALA A 1 16 ? 6.714 -0.673 11.299 1.00 94.65 16 A 1 ATOM 120 O O . ALA A 1 16 ? 6.711 -0.127 10.183 1.00 92.15 16 A 1 ATOM 121 C CB . ALA A 1 16 ? 4.935 -2.245 12.099 1.00 92.95 16 A 1 ATOM 122 O OXT . ALA A 1 16 ? 7.745 -1.170 11.783 1.00 86.77 16 A 1 #