# 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_spkb32999 # _entry.id spkb32999 # 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 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 LEU y LEUCINE CC(C)C[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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)O ? "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 VAL 1 1 n GLY 2 1 n VAL 3 1 n PHE 4 1 n LEU 5 1 n LEU 6 1 n SER 7 1 n TYR 8 1 n SER 9 1 n VAL 10 1 n PRO 11 1 n SER 12 1 n CYS 13 1 n GLY 14 # _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 @ 2025-07-11 22:45:16)" _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 89.66 _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 VAL 1 2 86.98 1 1 A GLY 2 2 92.04 1 2 A VAL 3 2 92.07 1 3 A PHE 4 2 91.25 1 4 A LEU 5 2 90.70 1 5 A LEU 6 2 90.34 1 6 A SER 7 2 91.47 1 7 A TYR 8 2 90.31 1 8 A SER 9 2 92.25 1 9 A VAL 10 2 90.61 1 10 A PRO 11 2 91.24 1 11 A SER 12 2 88.43 1 12 A CYS 13 2 84.82 1 13 A GLY 14 2 78.80 1 14 # _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 VAL . 1 A 1 A 2 1 n GLY . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n SER . 7 A 7 A 8 1 n TYR . 8 A 8 A 9 1 n SER . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n PRO . 11 A 11 A 12 1 n SER . 12 A 12 A 13 1 n CYS . 13 A 13 A 14 1 n GLY . 14 A 14 # _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 . VAL A 1 1 ? -5.361 11.408 -1.441 1.00 90.42 1 A 1 ATOM 2 C CA . VAL A 1 1 ? -4.300 10.599 -0.798 1.00 90.85 1 A 1 ATOM 3 C C . VAL A 1 1 ? -3.835 9.476 -1.720 1.00 91.62 1 A 1 ATOM 4 O O . VAL A 1 1 ? -4.634 8.639 -2.133 1.00 88.98 1 A 1 ATOM 5 C CB . VAL A 1 1 ? -4.813 9.984 0.517 1.00 86.27 1 A 1 ATOM 6 C CG1 . VAL A 1 1 ? -3.691 9.278 1.258 1.00 79.35 1 A 1 ATOM 7 C CG2 . VAL A 1 1 ? -5.426 11.069 1.392 1.00 81.40 1 A 1 ATOM 8 N N . GLY A 1 2 ? -2.547 9.471 -2.043 1.00 90.24 2 A 1 ATOM 9 C CA . GLY A 1 2 ? -1.999 8.447 -2.933 1.00 91.60 2 A 1 ATOM 10 C C . GLY A 1 2 ? -1.350 7.308 -2.173 1.00 93.39 2 A 1 ATOM 11 O O . GLY A 1 2 ? -1.441 6.152 -2.570 1.00 92.94 2 A 1 ATOM 12 N N . VAL A 1 3 ? -0.684 7.634 -1.075 1.00 93.55 3 A 1 ATOM 13 C CA . VAL A 1 3 ? -0.019 6.627 -0.247 1.00 93.68 3 A 1 ATOM 14 C C . VAL A 1 3 ? -1.018 5.629 0.326 1.00 94.63 3 A 1 ATOM 15 O O . VAL A 1 3 ? -0.680 4.473 0.572 1.00 94.33 3 A 1 ATOM 16 C CB . VAL A 1 3 ? 0.755 7.299 0.904 1.00 92.07 3 A 1 ATOM 17 C CG1 . VAL A 1 3 ? -0.202 8.016 1.844 1.00 87.93 3 A 1 ATOM 18 C CG2 . VAL A 1 3 ? 1.574 6.273 1.662 1.00 88.30 3 A 1 ATOM 19 N N . PHE A 1 4 ? -2.230 6.100 0.523 1.00 93.84 4 A 1 ATOM 20 C CA . PHE A 1 4 ? -3.279 5.244 1.065 1.00 93.00 4 A 1 ATOM 21 C C . PHE A 1 4 ? -3.643 4.150 0.071 1.00 93.89 4 A 1 ATOM 22 O O . PHE A 1 4 ? -3.876 3.004 0.447 1.00 93.29 4 A 1 ATOM 23 C CB . PHE A 1 4 ? -4.507 6.093 1.386 1.00 92.63 4 A 1 ATOM 24 C CG . PHE A 1 4 ? -5.325 5.518 2.513 1.00 91.34 4 A 1 ATOM 25 C CD1 . PHE A 1 4 ? -4.890 5.642 3.825 1.00 89.28 4 A 1 ATOM 26 C CD2 . PHE A 1 4 ? -6.518 4.867 2.256 1.00 89.12 4 A 1 ATOM 27 C CE1 . PHE A 1 4 ? -5.635 5.115 4.870 1.00 88.93 4 A 1 ATOM 28 C CE2 . PHE A 1 4 ? -7.272 4.332 3.300 1.00 88.61 4 A 1 ATOM 29 C CZ . PHE A 1 4 ? -6.832 4.457 4.607 1.00 89.82 4 A 1 ATOM 30 N N . LEU A 1 5 ? -3.674 4.511 -1.201 1.00 93.55 5 A 1 ATOM 31 C CA . LEU A 1 5 ? -4.012 3.565 -2.262 1.00 93.07 5 A 1 ATOM 32 C C . LEU A 1 5 ? -2.843 2.618 -2.524 1.00 93.57 5 A 1 ATOM 33 O O . LEU A 1 5 ? -3.032 1.451 -2.857 1.00 92.65 5 A 1 ATOM 34 C CB . LEU A 1 5 ? -4.361 4.333 -3.537 1.00 92.20 5 A 1 ATOM 35 C CG . LEU A 1 5 ? -5.477 5.361 -3.357 1.00 88.67 5 A 1 ATOM 36 C CD1 . LEU A 1 5 ? -5.500 6.312 -4.545 1.00 86.49 5 A 1 ATOM 37 C CD2 . LEU A 1 5 ? -6.820 4.656 -3.226 1.00 85.41 5 A 1 ATOM 38 N N . LEU A 1 6 ? -1.636 3.138 -2.377 1.00 93.28 6 A 1 ATOM 39 C CA . LEU A 1 6 ? -0.427 2.343 -2.596 1.00 92.46 6 A 1 ATOM 40 C C . LEU A 1 6 ? -0.240 1.325 -1.479 1.00 93.19 6 A 1 ATOM 41 O O . LEU A 1 6 ? 0.202 0.203 -1.716 1.00 92.79 6 A 1 ATOM 42 C CB . LEU A 1 6 ? 0.782 3.277 -2.668 1.00 91.80 6 A 1 ATOM 43 C CG . LEU A 1 6 ? 1.144 3.702 -4.088 1.00 87.85 6 A 1 ATOM 44 C CD1 . LEU A 1 6 ? 1.924 5.015 -4.060 1.00 85.96 6 A 1 ATOM 45 C CD2 . LEU A 1 6 ? 1.970 2.624 -4.758 1.00 85.36 6 A 1 ATOM 46 N N . SER A 1 7 ? -0.569 1.730 -0.274 1.00 92.93 7 A 1 ATOM 47 C CA . SER A 1 7 ? -0.444 0.858 0.890 1.00 92.20 7 A 1 ATOM 48 C C . SER A 1 7 ? -1.421 -0.310 0.804 1.00 92.59 7 A 1 ATOM 49 O O . SER A 1 7 ? -1.172 -1.384 1.346 1.00 92.22 7 A 1 ATOM 50 C CB . SER A 1 7 ? -0.701 1.656 2.164 1.00 91.22 7 A 1 ATOM 51 O OG . SER A 1 7 ? -0.389 0.884 3.295 1.00 87.63 7 A 1 ATOM 52 N N . TYR A 1 8 ? -2.509 -0.078 0.090 1.00 93.65 8 A 1 ATOM 53 C CA . TYR A 1 8 ? -3.525 -1.112 -0.065 1.00 92.95 8 A 1 ATOM 54 C C . TYR A 1 8 ? -3.003 -2.264 -0.920 1.00 93.95 8 A 1 ATOM 55 O O . TYR A 1 8 ? -3.377 -3.419 -0.722 1.00 92.91 8 A 1 ATOM 56 C CB . TYR A 1 8 ? -4.764 -0.497 -0.716 1.00 92.44 8 A 1 ATOM 57 C CG . TYR A 1 8 ? -5.993 -1.347 -0.494 1.00 90.41 8 A 1 ATOM 58 C CD1 . TYR A 1 8 ? -6.221 -2.483 -1.262 1.00 88.40 8 A 1 ATOM 59 C CD2 . TYR A 1 8 ? -6.918 -1.007 0.488 1.00 88.25 8 A 1 ATOM 60 C CE1 . TYR A 1 8 ? -7.342 -3.270 -1.050 1.00 87.66 8 A 1 ATOM 61 C CE2 . TYR A 1 8 ? -8.046 -1.791 0.704 1.00 87.69 8 A 1 ATOM 62 C CZ . TYR A 1 8 ? -8.250 -2.921 -0.070 1.00 88.37 8 A 1 ATOM 63 O OH . TYR A 1 8 ? -9.363 -3.698 0.137 1.00 87.08 8 A 1 ATOM 64 N N . SER A 1 9 ? -2.130 -1.941 -1.852 1.00 93.77 9 A 1 ATOM 65 C CA . SER A 1 9 ? -1.552 -2.941 -2.747 1.00 93.41 9 A 1 ATOM 66 C C . SER A 1 9 ? -0.267 -3.520 -2.171 1.00 93.69 9 A 1 ATOM 67 O O . SER A 1 9 ? 0.132 -4.633 -2.512 1.00 92.23 9 A 1 ATOM 68 C CB . SER A 1 9 ? -1.275 -2.326 -4.116 1.00 92.59 9 A 1 ATOM 69 O OG . SER A 1 9 ? -1.346 -3.306 -5.119 1.00 87.82 9 A 1 ATOM 70 N N . VAL A 1 10 ? 0.373 -2.765 -1.286 1.00 93.21 10 A 1 ATOM 71 C CA . VAL A 1 10 ? 1.626 -3.191 -0.654 1.00 92.81 10 A 1 ATOM 72 C C . VAL A 1 10 ? 2.624 -3.699 -1.692 1.00 93.10 10 A 1 ATOM 73 O O . VAL A 1 10 ? 2.957 -4.887 -1.713 1.00 92.41 10 A 1 ATOM 74 C CB . VAL A 1 10 ? 1.359 -4.299 0.381 1.00 90.57 10 A 1 ATOM 75 C CG1 . VAL A 1 10 ? 2.618 -4.531 1.210 1.00 85.30 10 A 1 ATOM 76 C CG2 . VAL A 1 10 ? 0.198 -3.934 1.272 1.00 86.87 10 A 1 ATOM 77 N N . PRO A 1 11 ? 3.129 -2.807 -2.558 1.00 93.72 11 A 1 ATOM 78 C CA . PRO A 1 11 ? 4.084 -3.178 -3.604 1.00 92.54 11 A 1 ATOM 79 C C . PRO A 1 11 ? 5.486 -3.406 -3.054 1.00 92.34 11 A 1 ATOM 80 O O . PRO A 1 11 ? 6.370 -3.863 -3.768 1.00 89.76 11 A 1 ATOM 81 C CB . PRO A 1 11 ? 4.059 -1.970 -4.549 1.00 90.21 11 A 1 ATOM 82 C CG . PRO A 1 11 ? 3.717 -0.826 -3.657 1.00 88.64 11 A 1 ATOM 83 C CD . PRO A 1 11 ? 2.784 -1.387 -2.597 1.00 91.44 11 A 1 ATOM 84 N N . SER A 1 12 ? 5.687 -3.098 -1.789 1.00 91.84 12 A 1 ATOM 85 C CA . SER A 1 12 ? 6.985 -3.261 -1.134 1.00 91.12 12 A 1 ATOM 86 C C . SER A 1 12 ? 7.215 -4.701 -0.693 1.00 90.51 12 A 1 ATOM 87 O O . SER A 1 12 ? 8.177 -5.003 0.003 1.00 86.95 12 A 1 ATOM 88 C CB . SER A 1 12 ? 7.083 -2.327 0.069 1.00 88.48 12 A 1 ATOM 89 O OG . SER A 1 12 ? 7.968 -1.265 -0.201 1.00 81.65 12 A 1 ATOM 90 N N . CYS A 1 13 ? 6.355 -5.585 -1.112 1.00 88.65 13 A 1 ATOM 91 C CA . CYS A 1 13 ? 6.477 -7.004 -0.765 1.00 87.67 13 A 1 ATOM 92 C C . CYS A 1 13 ? 6.293 -7.210 0.738 1.00 88.05 13 A 1 ATOM 93 O O . CYS A 1 13 ? 7.258 -7.447 1.462 1.00 83.75 13 A 1 ATOM 94 C CB . CYS A 1 13 ? 7.859 -7.504 -1.200 1.00 83.44 13 A 1 ATOM 95 S SG . CYS A 1 13 ? 8.008 -9.304 -1.125 1.00 77.37 13 A 1 ATOM 96 N N . GLY A 1 14 ? 5.057 -7.114 1.179 1.00 83.63 14 A 1 ATOM 97 C CA . GLY A 1 14 ? 4.772 -7.271 2.608 1.00 81.55 14 A 1 ATOM 98 C C . GLY A 1 14 ? 4.025 -8.544 2.887 1.00 79.37 14 A 1 ATOM 99 O O . GLY A 1 14 ? 4.667 -9.588 3.060 1.00 74.52 14 A 1 ATOM 100 O OXT . GLY A 1 14 ? 2.801 -8.500 2.902 1.00 74.94 14 A 1 #