# 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_spkb21527 # _entry.id spkb21527 # 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" "C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[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" "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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([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 GLU 2 1 n THR 3 1 n VAL 4 1 n LEU 5 1 n VAL 6 1 n LEU 7 1 n CYS 8 1 n SER 9 1 n LEU 10 1 n LEU 11 1 n ALA 12 1 n PRO 13 1 n VAL 14 1 n VAL 15 1 n LEU 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 @ 2025-07-07 00:05:35)" _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 90.55 _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 81.77 1 1 A GLU 2 2 82.35 1 2 A THR 3 2 90.09 1 3 A VAL 4 2 90.14 1 4 A LEU 5 2 90.30 1 5 A VAL 6 2 92.76 1 6 A LEU 7 2 91.01 1 7 A CYS 8 2 92.53 1 8 A SER 9 2 93.12 1 9 A LEU 10 2 93.95 1 10 A LEU 11 2 93.06 1 11 A ALA 12 2 94.31 1 12 A PRO 13 2 94.62 1 13 A VAL 14 2 92.69 1 14 A VAL 15 2 92.42 1 15 A LEU 16 2 90.75 1 16 A ALA 17 2 87.38 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 GLU . 2 A 2 A 3 1 n THR . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n CYS . 8 A 8 A 9 1 n SER . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n PRO . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n LEU . 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 ? -9.911 12.067 4.291 1.00 86.57 1 A 1 ATOM 2 C CA . MET A 1 1 ? -8.870 11.136 4.758 1.00 89.61 1 A 1 ATOM 3 C C . MET A 1 1 ? -8.499 10.150 3.649 1.00 90.14 1 A 1 ATOM 4 O O . MET A 1 1 ? -8.964 9.019 3.633 1.00 88.86 1 A 1 ATOM 5 C CB . MET A 1 1 ? -9.368 10.381 5.993 1.00 85.64 1 A 1 ATOM 6 C CG . MET A 1 1 ? -8.571 10.732 7.237 1.00 78.52 1 A 1 ATOM 7 S SD . MET A 1 1 ? -9.211 9.901 8.688 1.00 71.41 1 A 1 ATOM 8 C CE . MET A 1 1 ? -8.097 10.515 9.935 1.00 63.44 1 A 1 ATOM 9 N N . GLU A 1 2 ? -7.685 10.598 2.721 1.00 88.03 2 A 1 ATOM 10 C CA . GLU A 1 2 ? -7.247 9.762 1.601 1.00 91.09 2 A 1 ATOM 11 C C . GLU A 1 2 ? -5.775 9.376 1.735 1.00 92.58 2 A 1 ATOM 12 O O . GLU A 1 2 ? -5.277 8.538 0.991 1.00 90.46 2 A 1 ATOM 13 C CB . GLU A 1 2 ? -7.495 10.516 0.294 1.00 87.62 2 A 1 ATOM 14 C CG . GLU A 1 2 ? -6.959 11.936 0.328 1.00 77.61 2 A 1 ATOM 15 C CD . GLU A 1 2 ? -7.489 12.747 -0.840 1.00 74.79 2 A 1 ATOM 16 O OE1 . GLU A 1 2 ? -6.719 12.997 -1.778 1.00 67.68 2 A 1 ATOM 17 O OE2 . GLU A 1 2 ? -8.665 13.113 -0.812 1.00 71.27 2 A 1 ATOM 18 N N . THR A 1 3 ? -5.095 9.961 2.696 1.00 91.25 3 A 1 ATOM 19 C CA . THR A 1 3 ? -3.677 9.686 2.934 1.00 93.09 3 A 1 ATOM 20 C C . THR A 1 3 ? -3.471 8.283 3.500 1.00 93.42 3 A 1 ATOM 21 O O . THR A 1 3 ? -2.408 7.686 3.332 1.00 91.30 3 A 1 ATOM 22 C CB . THR A 1 3 ? -3.088 10.718 3.904 1.00 91.24 3 A 1 ATOM 23 O OG1 . THR A 1 3 ? -3.676 11.992 3.686 1.00 85.20 3 A 1 ATOM 24 C CG2 . THR A 1 3 ? -1.587 10.832 3.718 1.00 85.10 3 A 1 ATOM 25 N N . VAL A 1 4 ? -4.500 7.764 4.144 1.00 92.01 4 A 1 ATOM 26 C CA . VAL A 1 4 ? -4.442 6.425 4.736 1.00 92.23 4 A 1 ATOM 27 C C . VAL A 1 4 ? -4.255 5.372 3.648 1.00 93.02 4 A 1 ATOM 28 O O . VAL A 1 4 ? -3.490 4.420 3.808 1.00 91.77 4 A 1 ATOM 29 C CB . VAL A 1 4 ? -5.718 6.132 5.552 1.00 90.74 4 A 1 ATOM 30 C CG1 . VAL A 1 4 ? -5.640 4.757 6.203 1.00 85.15 4 A 1 ATOM 31 C CG2 . VAL A 1 4 ? -5.921 7.193 6.631 1.00 86.05 4 A 1 ATOM 32 N N . LEU A 1 5 ? -4.951 5.557 2.532 1.00 92.85 5 A 1 ATOM 33 C CA . LEU A 1 5 ? -4.853 4.628 1.410 1.00 93.19 5 A 1 ATOM 34 C C . LEU A 1 5 ? -3.465 4.688 0.782 1.00 94.00 5 A 1 ATOM 35 O O . LEU A 1 5 ? -2.913 3.666 0.383 1.00 93.07 5 A 1 ATOM 36 C CB . LEU A 1 5 ? -5.926 4.962 0.372 1.00 91.80 5 A 1 ATOM 37 C CG . LEU A 1 5 ? -7.315 4.447 0.742 1.00 87.78 5 A 1 ATOM 38 C CD1 . LEU A 1 5 ? -8.390 5.193 -0.030 1.00 85.30 5 A 1 ATOM 39 C CD2 . LEU A 1 5 ? -7.408 2.953 0.431 1.00 84.39 5 A 1 ATOM 40 N N . VAL A 1 6 ? -2.913 5.877 0.709 1.00 93.43 6 A 1 ATOM 41 C CA . VAL A 1 6 ? -1.578 6.076 0.143 1.00 94.01 6 A 1 ATOM 42 C C . VAL A 1 6 ? -0.519 5.433 1.035 1.00 94.67 6 A 1 ATOM 43 O O . VAL A 1 6 ? 0.407 4.784 0.546 1.00 94.24 6 A 1 ATOM 44 C CB . VAL A 1 6 ? -1.286 7.576 -0.031 1.00 93.10 6 A 1 ATOM 45 C CG1 . VAL A 1 6 ? 0.104 7.792 -0.611 1.00 89.67 6 A 1 ATOM 46 C CG2 . VAL A 1 6 ? -2.329 8.216 -0.941 1.00 90.19 6 A 1 ATOM 47 N N . LEU A 1 7 ? -0.669 5.603 2.329 1.00 93.78 7 A 1 ATOM 48 C CA . LEU A 1 7 ? 0.265 5.030 3.297 1.00 93.53 7 A 1 ATOM 49 C C . LEU A 1 7 ? 0.211 3.507 3.274 1.00 94.10 7 A 1 ATOM 50 O O . LEU A 1 7 ? 1.246 2.841 3.308 1.00 93.55 7 A 1 ATOM 51 C CB . LEU A 1 7 ? -0.075 5.558 4.693 1.00 92.83 7 A 1 ATOM 52 C CG . LEU A 1 7 ? 0.859 6.674 5.155 1.00 88.63 7 A 1 ATOM 53 C CD1 . LEU A 1 7 ? 0.138 7.638 6.088 1.00 86.20 7 A 1 ATOM 54 C CD2 . LEU A 1 7 ? 2.061 6.078 5.872 1.00 85.49 7 A 1 ATOM 55 N N . CYS A 1 8 ? -1.000 2.968 3.201 1.00 93.49 8 A 1 ATOM 56 C CA . CYS A 1 8 ? -1.186 1.519 3.155 1.00 93.59 8 A 1 ATOM 57 C C . CYS A 1 8 ? -0.655 0.949 1.843 1.00 93.64 8 A 1 ATOM 58 O O . CYS A 1 8 ? -0.046 -0.118 1.814 1.00 92.02 8 A 1 ATOM 59 C CB . CYS A 1 8 ? -2.673 1.186 3.319 1.00 92.45 8 A 1 ATOM 60 S SG . CYS A 1 8 ? -2.986 0.172 4.781 1.00 90.01 8 A 1 ATOM 61 N N . SER A 1 9 ? -0.886 1.668 0.758 1.00 94.03 9 A 1 ATOM 62 C CA . SER A 1 9 ? -0.437 1.241 -0.565 1.00 94.55 9 A 1 ATOM 63 C C . SER A 1 9 ? 1.090 1.251 -0.648 1.00 95.39 9 A 1 ATOM 64 O O . SER A 1 9 ? 1.686 0.410 -1.319 1.00 94.02 9 A 1 ATOM 65 C CB . SER A 1 9 ? -1.038 2.152 -1.633 1.00 93.33 9 A 1 ATOM 66 O OG . SER A 1 9 ? -0.811 1.621 -2.914 1.00 87.41 9 A 1 ATOM 67 N N . LEU A 1 10 ? 1.724 2.178 0.039 1.00 94.98 10 A 1 ATOM 68 C CA . LEU A 1 10 ? 3.180 2.280 0.051 1.00 95.10 10 A 1 ATOM 69 C C . LEU A 1 10 ? 3.803 1.174 0.904 1.00 95.85 10 A 1 ATOM 70 O O . LEU A 1 10 ? 4.938 0.765 0.659 1.00 94.52 10 A 1 ATOM 71 C CB . LEU A 1 10 ? 3.590 3.653 0.584 1.00 94.71 10 A 1 ATOM 72 C CG . LEU A 1 10 ? 3.576 4.758 -0.474 1.00 93.46 10 A 1 ATOM 73 C CD1 . LEU A 1 10 ? 3.497 6.127 0.181 1.00 91.77 10 A 1 ATOM 74 C CD2 . LEU A 1 10 ? 4.839 4.673 -1.330 1.00 91.19 10 A 1 ATOM 75 N N . LEU A 1 11 ? 3.050 0.697 1.879 1.00 95.57 11 A 1 ATOM 76 C CA . LEU A 1 11 ? 3.531 -0.364 2.757 1.00 95.38 11 A 1 ATOM 77 C C . LEU A 1 11 ? 3.531 -1.716 2.060 1.00 95.83 11 A 1 ATOM 78 O O . LEU A 1 11 ? 4.382 -2.561 2.343 1.00 94.85 11 A 1 ATOM 79 C CB . LEU A 1 11 ? 2.661 -0.414 4.016 1.00 94.39 11 A 1 ATOM 80 C CG . LEU A 1 11 ? 3.355 0.170 5.242 1.00 91.15 11 A 1 ATOM 81 C CD1 . LEU A 1 11 ? 2.460 1.167 5.962 1.00 88.88 11 A 1 ATOM 82 C CD2 . LEU A 1 11 ? 3.756 -0.946 6.192 1.00 88.42 11 A 1 ATOM 83 N N . ALA A 1 12 ? 2.579 -1.913 1.142 1.00 94.78 12 A 1 ATOM 84 C CA . ALA A 1 12 ? 2.475 -3.171 0.406 1.00 94.69 12 A 1 ATOM 85 C C . ALA A 1 12 ? 3.776 -3.513 -0.334 1.00 95.33 12 A 1 ATOM 86 O O . ALA A 1 12 ? 4.314 -4.608 -0.157 1.00 93.51 12 A 1 ATOM 87 C CB . ALA A 1 12 ? 1.284 -3.114 -0.548 1.00 93.22 12 A 1 ATOM 88 N N . PRO A 1 13 ? 4.303 -2.603 -1.163 1.00 95.48 13 A 1 ATOM 89 C CA . PRO A 1 13 ? 5.547 -2.865 -1.894 1.00 95.20 13 A 1 ATOM 90 C C . PRO A 1 13 ? 6.761 -2.918 -0.974 1.00 95.85 13 A 1 ATOM 91 O O . PRO A 1 13 ? 7.743 -3.590 -1.280 1.00 93.76 13 A 1 ATOM 92 C CB . PRO A 1 13 ? 5.641 -1.691 -2.877 1.00 93.74 13 A 1 ATOM 93 C CG . PRO A 1 13 ? 4.835 -0.601 -2.257 1.00 93.11 13 A 1 ATOM 94 C CD . PRO A 1 13 ? 3.717 -1.312 -1.529 1.00 95.23 13 A 1 ATOM 95 N N . VAL A 1 14 ? 6.710 -2.239 0.146 1.00 94.31 14 A 1 ATOM 96 C CA . VAL A 1 14 ? 7.808 -2.233 1.113 1.00 94.42 14 A 1 ATOM 97 C C . VAL A 1 14 ? 7.985 -3.617 1.734 1.00 95.22 14 A 1 ATOM 98 O O . VAL A 1 14 ? 9.109 -4.046 1.998 1.00 93.39 14 A 1 ATOM 99 C CB . VAL A 1 14 ? 7.551 -1.181 2.206 1.00 93.08 14 A 1 ATOM 100 C CG1 . VAL A 1 14 ? 8.548 -1.316 3.350 1.00 89.40 14 A 1 ATOM 101 C CG2 . VAL A 1 14 ? 7.653 0.217 1.618 1.00 89.00 14 A 1 ATOM 102 N N . VAL A 1 15 ? 6.887 -4.318 1.938 1.00 94.04 15 A 1 ATOM 103 C CA . VAL A 1 15 ? 6.920 -5.663 2.514 1.00 94.16 15 A 1 ATOM 104 C C . VAL A 1 15 ? 7.573 -6.639 1.544 1.00 94.56 15 A 1 ATOM 105 O O . VAL A 1 15 ? 8.206 -7.610 1.954 1.00 93.31 15 A 1 ATOM 106 C CB . VAL A 1 15 ? 5.496 -6.134 2.870 1.00 92.87 15 A 1 ATOM 107 C CG1 . VAL A 1 15 ? 5.500 -7.578 3.349 1.00 88.83 15 A 1 ATOM 108 C CG2 . VAL A 1 15 ? 4.903 -5.245 3.947 1.00 89.19 15 A 1 ATOM 109 N N . LEU A 1 16 ? 7.412 -6.392 0.254 1.00 93.88 16 A 1 ATOM 110 C CA . LEU A 1 16 ? 7.981 -7.248 -0.780 1.00 93.78 16 A 1 ATOM 111 C C . LEU A 1 16 ? 9.497 -7.071 -0.869 1.00 94.09 16 A 1 ATOM 112 O O . LEU A 1 16 ? 10.197 -7.964 -1.350 1.00 92.72 16 A 1 ATOM 113 C CB . LEU A 1 16 ? 7.324 -6.930 -2.128 1.00 92.61 16 A 1 ATOM 114 C CG . LEU A 1 16 ? 6.810 -8.152 -2.864 1.00 89.06 16 A 1 ATOM 115 C CD1 . LEU A 1 16 ? 5.296 -8.104 -3.029 1.00 85.48 16 A 1 ATOM 116 C CD2 . LEU A 1 16 ? 7.475 -8.284 -4.222 1.00 84.37 16 A 1 ATOM 117 N N . ALA A 1 17 ? 9.986 -5.944 -0.409 1.00 92.89 17 A 1 ATOM 118 C CA . ALA A 1 17 ? 11.413 -5.628 -0.448 1.00 90.87 17 A 1 ATOM 119 C C . ALA A 1 17 ? 12.191 -6.496 0.543 1.00 88.45 17 A 1 ATOM 120 O O . ALA A 1 17 ? 13.275 -6.987 0.174 1.00 85.94 17 A 1 ATOM 121 C CB . ALA A 1 17 ? 11.615 -4.148 -0.150 1.00 87.25 17 A 1 ATOM 122 O OXT . ALA A 1 17 ? 11.730 -6.654 1.678 1.00 78.90 17 A 1 #