# 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_spkb22981 # _entry.id spkb22981 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "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 ALA 2 1 n VAL 3 1 n LEU 4 1 n VAL 5 1 n ALA 6 1 n LEU 7 1 n PHE 8 1 n CYS 9 1 n LEU 10 1 n VAL 11 1 n THR 12 1 n TRP 13 1 n ALA 14 1 n LEU 15 1 n CYS 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 21:51:06)" _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 95.96 _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 85.28 1 1 A ALA 2 2 96.94 1 2 A VAL 3 2 97.92 1 3 A LEU 4 2 97.03 1 4 A VAL 5 2 98.23 1 5 A ALA 6 2 98.51 1 6 A LEU 7 2 97.22 1 7 A PHE 8 2 97.00 1 8 A CYS 9 2 97.94 1 9 A LEU 10 2 97.34 1 10 A VAL 11 2 98.09 1 11 A THR 12 2 97.13 1 12 A TRP 13 2 94.44 1 13 A ALA 14 2 97.98 1 14 A LEU 15 2 96.25 1 15 A CYS 16 2 91.84 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 ALA . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n ALA . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n PHE . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n THR . 12 A 12 A 13 1 n TRP . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n CYS . 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 ? 9.327 -8.294 -1.711 1.00 91.13 1 A 1 ATOM 2 C CA . MET A 1 1 ? 8.974 -7.675 -0.417 1.00 91.01 1 A 1 ATOM 3 C C . MET A 1 1 ? 7.495 -7.306 -0.387 1.00 92.39 1 A 1 ATOM 4 O O . MET A 1 1 ? 7.025 -6.585 -1.258 1.00 90.12 1 A 1 ATOM 5 C CB . MET A 1 1 ? 9.812 -6.423 -0.189 1.00 86.92 1 A 1 ATOM 6 C CG . MET A 1 1 ? 11.281 -6.752 -0.072 1.00 80.99 1 A 1 ATOM 7 S SD . MET A 1 1 ? 12.207 -5.443 0.732 1.00 79.36 1 A 1 ATOM 8 C CE . MET A 1 1 ? 12.122 -6.026 2.431 1.00 70.29 1 A 1 ATOM 9 N N . ALA A 1 2 ? 6.798 -7.821 0.611 1.00 94.70 2 A 1 ATOM 10 C CA . ALA A 1 2 ? 5.365 -7.565 0.756 1.00 97.43 2 A 1 ATOM 11 C C . ALA A 1 2 ? 5.103 -6.180 1.344 1.00 98.29 2 A 1 ATOM 12 O O . ALA A 1 2 ? 3.988 -5.667 1.272 1.00 97.81 2 A 1 ATOM 13 C CB . ALA A 1 2 ? 4.745 -8.639 1.640 1.00 96.45 2 A 1 ATOM 14 N N . VAL A 1 3 ? 6.141 -5.605 1.923 1.00 98.49 3 A 1 ATOM 15 C CA . VAL A 1 3 ? 6.028 -4.278 2.534 1.00 98.56 3 A 1 ATOM 16 C C . VAL A 1 3 ? 5.620 -3.243 1.494 1.00 98.68 3 A 1 ATOM 17 O O . VAL A 1 3 ? 4.805 -2.358 1.763 1.00 98.49 3 A 1 ATOM 18 C CB . VAL A 1 3 ? 7.358 -3.867 3.186 1.00 98.27 3 A 1 ATOM 19 C CG1 . VAL A 1 3 ? 7.208 -2.536 3.901 1.00 96.63 3 A 1 ATOM 20 C CG2 . VAL A 1 3 ? 7.827 -4.937 4.160 1.00 96.30 3 A 1 ATOM 21 N N . LEU A 1 4 ? 6.173 -3.374 0.319 1.00 98.36 4 A 1 ATOM 22 C CA . LEU A 1 4 ? 5.857 -2.463 -0.774 1.00 98.46 4 A 1 ATOM 23 C C . LEU A 1 4 ? 4.395 -2.577 -1.166 1.00 98.61 4 A 1 ATOM 24 O O . LEU A 1 4 ? 3.729 -1.579 -1.430 1.00 98.53 4 A 1 ATOM 25 C CB . LEU A 1 4 ? 6.744 -2.772 -1.976 1.00 98.38 4 A 1 ATOM 26 C CG . LEU A 1 4 ? 7.733 -1.665 -2.301 1.00 96.01 4 A 1 ATOM 27 C CD1 . LEU A 1 4 ? 8.716 -1.468 -1.160 1.00 94.02 4 A 1 ATOM 28 C CD2 . LEU A 1 4 ? 8.463 -1.984 -3.587 1.00 93.90 4 A 1 ATOM 29 N N . VAL A 1 5 ? 3.920 -3.793 -1.205 1.00 98.70 5 A 1 ATOM 30 C CA . VAL A 1 5 ? 2.525 -4.057 -1.552 1.00 98.66 5 A 1 ATOM 31 C C . VAL A 1 5 ? 1.601 -3.449 -0.511 1.00 98.72 5 A 1 ATOM 32 O O . VAL A 1 5 ? 0.576 -2.852 -0.847 1.00 98.59 5 A 1 ATOM 33 C CB . VAL A 1 5 ? 2.267 -5.566 -1.658 1.00 98.40 5 A 1 ATOM 34 C CG1 . VAL A 1 5 ? 0.837 -5.828 -2.085 1.00 97.22 5 A 1 ATOM 35 C CG2 . VAL A 1 5 ? 3.242 -6.200 -2.637 1.00 97.33 5 A 1 ATOM 36 N N . ALA A 1 6 ? 1.976 -3.636 0.749 1.00 98.55 6 A 1 ATOM 37 C CA . ALA A 1 6 ? 1.176 -3.106 1.847 1.00 98.53 6 A 1 ATOM 38 C C . ALA A 1 6 ? 1.170 -1.582 1.817 1.00 98.64 6 A 1 ATOM 39 O O . ALA A 1 6 ? 0.126 -0.951 1.984 1.00 98.43 6 A 1 ATOM 40 C CB . ALA A 1 6 ? 1.727 -3.608 3.173 1.00 98.38 6 A 1 ATOM 41 N N . LEU A 1 7 ? 2.338 -1.017 1.591 1.00 98.31 7 A 1 ATOM 42 C CA . LEU A 1 7 ? 2.473 0.433 1.521 1.00 98.27 7 A 1 ATOM 43 C C . LEU A 1 7 ? 1.711 0.986 0.328 1.00 98.42 7 A 1 ATOM 44 O O . LEU A 1 7 ? 0.997 1.984 0.434 1.00 98.30 7 A 1 ATOM 45 C CB . LEU A 1 7 ? 3.951 0.805 1.416 1.00 98.17 7 A 1 ATOM 46 C CG . LEU A 1 7 ? 4.222 2.275 1.698 1.00 96.24 7 A 1 ATOM 47 C CD1 . LEU A 1 7 ? 4.116 2.556 3.193 1.00 95.00 7 A 1 ATOM 48 C CD2 . LEU A 1 7 ? 5.592 2.670 1.187 1.00 95.08 7 A 1 ATOM 49 N N . PHE A 1 8 ? 1.871 0.330 -0.792 1.00 98.36 8 A 1 ATOM 50 C CA . PHE A 1 8 ? 1.185 0.734 -2.012 1.00 98.30 8 A 1 ATOM 51 C C . PHE A 1 8 ? -0.321 0.660 -1.823 1.00 98.37 8 A 1 ATOM 52 O O . PHE A 1 8 ? -1.060 1.535 -2.270 1.00 98.18 8 A 1 ATOM 53 C CB . PHE A 1 8 ? 1.614 -0.176 -3.155 1.00 98.12 8 A 1 ATOM 54 C CG . PHE A 1 8 ? 1.335 0.432 -4.496 1.00 97.51 8 A 1 ATOM 55 C CD1 . PHE A 1 8 ? 2.084 1.507 -4.949 1.00 95.96 8 A 1 ATOM 56 C CD2 . PHE A 1 8 ? 0.325 -0.074 -5.295 1.00 96.10 8 A 1 ATOM 57 C CE1 . PHE A 1 8 ? 1.825 2.067 -6.183 1.00 95.21 8 A 1 ATOM 58 C CE2 . PHE A 1 8 ? 0.065 0.490 -6.532 1.00 95.20 8 A 1 ATOM 59 C CZ . PHE A 1 8 ? 0.812 1.562 -6.975 1.00 95.68 8 A 1 ATOM 60 N N . CYS A 1 9 ? -0.753 -0.395 -1.160 1.00 98.39 9 A 1 ATOM 61 C CA . CYS A 1 9 ? -2.172 -0.582 -0.889 1.00 98.39 9 A 1 ATOM 62 C C . CYS A 1 9 ? -2.692 0.551 -0.012 1.00 98.48 9 A 1 ATOM 63 O O . CYS A 1 9 ? -3.788 1.060 -0.223 1.00 98.11 9 A 1 ATOM 64 C CB . CYS A 1 9 ? -2.400 -1.926 -0.199 1.00 98.13 9 A 1 ATOM 65 S SG . CYS A 1 9 ? -3.871 -2.777 -0.797 1.00 96.13 9 A 1 ATOM 66 N N . LEU A 1 10 ? -1.882 0.920 0.966 1.00 98.38 10 A 1 ATOM 67 C CA . LEU A 1 10 ? -2.249 1.996 1.877 1.00 98.33 10 A 1 ATOM 68 C C . LEU A 1 10 ? -2.364 3.318 1.134 1.00 98.51 10 A 1 ATOM 69 O O . LEU A 1 10 ? -3.339 4.052 1.297 1.00 98.27 10 A 1 ATOM 70 C CB . LEU A 1 10 ? -1.212 2.107 2.991 1.00 98.16 10 A 1 ATOM 71 C CG . LEU A 1 10 ? -1.571 3.140 4.052 1.00 96.51 10 A 1 ATOM 72 C CD1 . LEU A 1 10 ? -1.507 2.532 5.438 1.00 95.42 10 A 1 ATOM 73 C CD2 . LEU A 1 10 ? -0.649 4.341 3.962 1.00 95.10 10 A 1 ATOM 74 N N . VAL A 1 11 ? -1.366 3.610 0.322 1.00 98.53 11 A 1 ATOM 75 C CA . VAL A 1 11 ? -1.357 4.843 -0.458 1.00 98.48 11 A 1 ATOM 76 C C . VAL A 1 11 ? -2.508 4.857 -1.448 1.00 98.54 11 A 1 ATOM 77 O O . VAL A 1 11 ? -3.199 5.866 -1.604 1.00 98.30 11 A 1 ATOM 78 C CB . VAL A 1 11 ? -0.026 5.003 -1.203 1.00 98.27 11 A 1 ATOM 79 C CG1 . VAL A 1 11 ? -0.040 6.257 -2.063 1.00 97.34 11 A 1 ATOM 80 C CG2 . VAL A 1 11 ? 1.128 5.070 -0.216 1.00 97.15 11 A 1 ATOM 81 N N . THR A 1 12 ? -2.698 3.738 -2.091 1.00 98.26 12 A 1 ATOM 82 C CA . THR A 1 12 ? -3.779 3.611 -3.066 1.00 98.07 12 A 1 ATOM 83 C C . THR A 1 12 ? -5.133 3.704 -2.377 1.00 98.21 12 A 1 ATOM 84 O O . THR A 1 12 ? -6.060 4.321 -2.896 1.00 97.82 12 A 1 ATOM 85 C CB . THR A 1 12 ? -3.667 2.282 -3.809 1.00 97.45 12 A 1 ATOM 86 O OG1 . THR A 1 12 ? -2.404 2.224 -4.462 1.00 95.27 12 A 1 ATOM 87 C CG2 . THR A 1 12 ? -4.758 2.156 -4.857 1.00 94.84 12 A 1 ATOM 88 N N . TRP A 1 13 ? -5.234 3.099 -1.215 1.00 97.90 13 A 1 ATOM 89 C CA . TRP A 1 13 ? -6.474 3.126 -0.452 1.00 97.71 13 A 1 ATOM 90 C C . TRP A 1 13 ? -6.796 4.552 -0.022 1.00 98.12 13 A 1 ATOM 91 O O . TRP A 1 13 ? -7.927 5.005 -0.138 1.00 97.74 13 A 1 ATOM 92 C CB . TRP A 1 13 ? -6.349 2.225 0.776 1.00 97.14 13 A 1 ATOM 93 C CG . TRP A 1 13 ? -7.437 1.207 0.836 1.00 95.29 13 A 1 ATOM 94 C CD1 . TRP A 1 13 ? -7.290 -0.136 0.941 1.00 93.27 13 A 1 ATOM 95 C CD2 . TRP A 1 13 ? -8.853 1.445 0.801 1.00 94.65 13 A 1 ATOM 96 N NE1 . TRP A 1 13 ? -8.513 -0.748 0.976 1.00 91.55 13 A 1 ATOM 97 C CE2 . TRP A 1 13 ? -9.499 0.193 0.889 1.00 93.55 13 A 1 ATOM 98 C CE3 . TRP A 1 13 ? -9.653 2.581 0.702 1.00 92.15 13 A 1 ATOM 99 C CZ2 . TRP A 1 13 ? -10.887 0.072 0.883 1.00 93.34 13 A 1 ATOM 100 C CZ3 . TRP A 1 13 ? -11.033 2.460 0.696 1.00 89.97 13 A 1 ATOM 101 C CH2 . TRP A 1 13 ? -11.639 1.215 0.786 1.00 89.75 13 A 1 ATOM 102 N N . ALA A 1 14 ? -5.778 5.241 0.455 1.00 98.08 14 A 1 ATOM 103 C CA . ALA A 1 14 ? -5.952 6.622 0.887 1.00 98.11 14 A 1 ATOM 104 C C . ALA A 1 14 ? -6.345 7.506 -0.290 1.00 98.28 14 A 1 ATOM 105 O O . ALA A 1 14 ? -7.110 8.455 -0.136 1.00 97.62 14 A 1 ATOM 106 C CB . ALA A 1 14 ? -4.667 7.135 1.520 1.00 97.80 14 A 1 ATOM 107 N N . LEU A 1 15 ? -5.809 7.190 -1.441 1.00 97.94 15 A 1 ATOM 108 C CA . LEU A 1 15 ? -6.106 7.937 -2.652 1.00 97.58 15 A 1 ATOM 109 C C . LEU A 1 15 ? -7.473 7.564 -3.202 1.00 97.59 15 A 1 ATOM 110 O O . LEU A 1 15 ? -8.166 8.403 -3.779 1.00 96.39 15 A 1 ATOM 111 C CB . LEU A 1 15 ? -5.031 7.660 -3.703 1.00 97.18 15 A 1 ATOM 112 C CG . LEU A 1 15 ? -5.099 8.592 -4.901 1.00 96.16 15 A 1 ATOM 113 C CD1 . LEU A 1 15 ? -4.445 9.929 -4.573 1.00 94.28 15 A 1 ATOM 114 C CD2 . LEU A 1 15 ? -4.429 7.959 -6.106 1.00 92.92 15 A 1 ATOM 115 N N . CYS A 1 16 ? -7.828 6.324 -3.018 1.00 96.41 16 A 1 ATOM 116 C CA . CYS A 1 16 ? -9.101 5.800 -3.498 1.00 95.02 16 A 1 ATOM 117 C C . CYS A 1 16 ? -10.278 6.570 -2.888 1.00 93.95 16 A 1 ATOM 118 O O . CYS A 1 16 ? -11.191 6.959 -3.625 1.00 91.36 16 A 1 ATOM 119 C CB . CYS A 1 16 ? -9.209 4.310 -3.164 1.00 91.89 16 A 1 ATOM 120 S SG . CYS A 1 16 ? -9.381 3.292 -4.640 1.00 88.09 16 A 1 ATOM 121 O OXT . CYS A 1 16 ? -10.274 6.793 -1.670 1.00 86.13 16 A 1 #