# 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_spkb37404 # _entry.id spkb37404 # 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" "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" "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 PHE 2 1 n THR 3 1 n VAL 4 1 n PHE 5 1 n LEU 6 1 n LEU 7 1 n VAL 8 1 n VAL 9 1 n LEU 10 1 n ALA 11 1 n THR 12 1 n THR 13 1 n VAL 14 1 n VAL 15 1 n SER 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 @ 2025-07-09 16:33:00)" _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 88.14 _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 82.44 1 1 A PHE 2 2 82.99 1 2 A THR 3 2 87.70 1 3 A VAL 4 2 91.72 1 4 A PHE 5 2 87.25 1 5 A LEU 6 2 89.40 1 6 A LEU 7 2 90.70 1 7 A VAL 8 2 94.00 1 8 A VAL 9 2 93.55 1 9 A LEU 10 2 90.66 1 10 A ALA 11 2 94.39 1 11 A THR 12 2 90.60 1 12 A THR 13 2 89.82 1 13 A VAL 14 2 87.00 1 14 A VAL 15 2 83.87 1 15 A SER 16 2 79.23 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 PHE . 2 A 2 A 3 1 n THR . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n PHE . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n THR . 12 A 12 A 13 1 n THR . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n SER . 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 ? -6.666 -5.030 8.041 1.00 87.32 1 A 1 ATOM 2 C CA . MET A 1 1 ? -6.131 -5.524 6.759 1.00 89.17 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.720 -4.988 6.524 1.00 89.73 1 A 1 ATOM 4 O O . MET A 1 1 ? -4.516 -3.776 6.452 1.00 88.62 1 A 1 ATOM 5 C CB . MET A 1 1 ? -7.032 -5.096 5.609 1.00 83.23 1 A 1 ATOM 6 C CG . MET A 1 1 ? -8.445 -5.654 5.724 1.00 77.95 1 A 1 ATOM 7 S SD . MET A 1 1 ? -8.442 -7.442 5.711 1.00 75.51 1 A 1 ATOM 8 C CE . MET A 1 1 ? -10.175 -7.768 5.985 1.00 68.00 1 A 1 ATOM 9 N N . PHE A 1 2 ? -3.760 -5.898 6.394 1.00 86.92 2 A 1 ATOM 10 C CA . PHE A 1 2 ? -2.364 -5.518 6.194 1.00 89.24 2 A 1 ATOM 11 C C . PHE A 1 2 ? -2.128 -4.999 4.779 1.00 92.20 2 A 1 ATOM 12 O O . PHE A 1 2 ? -1.307 -4.110 4.560 1.00 90.55 2 A 1 ATOM 13 C CB . PHE A 1 2 ? -1.458 -6.715 6.473 1.00 85.64 2 A 1 ATOM 14 C CG . PHE A 1 2 ? -0.030 -6.318 6.717 1.00 80.99 2 A 1 ATOM 15 C CD1 . PHE A 1 2 ? 0.358 -5.818 7.947 1.00 80.27 2 A 1 ATOM 16 C CD2 . PHE A 1 2 ? 0.911 -6.441 5.717 1.00 77.89 2 A 1 ATOM 17 C CE1 . PHE A 1 2 ? 1.666 -5.445 8.180 1.00 77.22 2 A 1 ATOM 18 C CE2 . PHE A 1 2 ? 2.228 -6.065 5.939 1.00 77.00 2 A 1 ATOM 19 C CZ . PHE A 1 2 ? 2.603 -5.567 7.172 1.00 74.94 2 A 1 ATOM 20 N N . THR A 1 3 ? -2.862 -5.553 3.827 1.00 89.34 3 A 1 ATOM 21 C CA . THR A 1 3 ? -2.740 -5.137 2.432 1.00 91.05 3 A 1 ATOM 22 C C . THR A 1 3 ? -3.124 -3.673 2.259 1.00 91.98 3 A 1 ATOM 23 O O . THR A 1 3 ? -2.523 -2.951 1.462 1.00 90.02 3 A 1 ATOM 24 C CB . THR A 1 3 ? -3.622 -6.002 1.520 1.00 89.10 3 A 1 ATOM 25 O OG1 . THR A 1 3 ? -4.965 -5.981 1.983 1.00 81.96 3 A 1 ATOM 26 C CG2 . THR A 1 3 ? -3.115 -7.428 1.485 1.00 80.44 3 A 1 ATOM 27 N N . VAL A 1 4 ? -4.115 -3.240 3.019 1.00 94.06 4 A 1 ATOM 28 C CA . VAL A 1 4 ? -4.565 -1.853 2.973 1.00 94.02 4 A 1 ATOM 29 C C . VAL A 1 4 ? -3.474 -0.932 3.509 1.00 93.94 4 A 1 ATOM 30 O O . VAL A 1 4 ? -3.254 0.167 2.996 1.00 92.02 4 A 1 ATOM 31 C CB . VAL A 1 4 ? -5.855 -1.661 3.785 1.00 92.89 4 A 1 ATOM 32 C CG1 . VAL A 1 4 ? -6.304 -0.206 3.739 1.00 87.63 4 A 1 ATOM 33 C CG2 . VAL A 1 4 ? -6.953 -2.571 3.258 1.00 87.46 4 A 1 ATOM 34 N N . PHE A 1 5 ? -2.793 -1.388 4.545 1.00 90.26 5 A 1 ATOM 35 C CA . PHE A 1 5 ? -1.697 -0.630 5.135 1.00 90.58 5 A 1 ATOM 36 C C . PHE A 1 5 ? -0.587 -0.401 4.116 1.00 92.29 5 A 1 ATOM 37 O O . PHE A 1 5 ? -0.029 0.695 4.024 1.00 91.70 5 A 1 ATOM 38 C CB . PHE A 1 5 ? -1.145 -1.372 6.350 1.00 89.65 5 A 1 ATOM 39 C CG . PHE A 1 5 ? 0.042 -0.688 6.964 1.00 87.77 5 A 1 ATOM 40 C CD1 . PHE A 1 5 ? -0.120 0.469 7.706 1.00 84.80 5 A 1 ATOM 41 C CD2 . PHE A 1 5 ? 1.312 -1.204 6.783 1.00 85.02 5 A 1 ATOM 42 C CE1 . PHE A 1 5 ? 0.974 1.107 8.265 1.00 82.50 5 A 1 ATOM 43 C CE2 . PHE A 1 5 ? 2.411 -0.564 7.340 1.00 82.98 5 A 1 ATOM 44 C CZ . PHE A 1 5 ? 2.240 0.589 8.079 1.00 82.15 5 A 1 ATOM 45 N N . LEU A 1 6 ? -0.284 -1.436 3.348 1.00 92.99 6 A 1 ATOM 46 C CA . LEU A 1 6 ? 0.752 -1.349 2.324 1.00 93.45 6 A 1 ATOM 47 C C . LEU A 1 6 ? 0.391 -0.311 1.270 1.00 94.57 6 A 1 ATOM 48 O O . LEU A 1 6 ? 1.260 0.396 0.754 1.00 94.26 6 A 1 ATOM 49 C CB . LEU A 1 6 ? 0.947 -2.717 1.659 1.00 92.60 6 A 1 ATOM 50 C CG . LEU A 1 6 ? 1.516 -3.797 2.574 1.00 83.42 6 A 1 ATOM 51 C CD1 . LEU A 1 6 ? 1.598 -5.125 1.838 1.00 82.33 6 A 1 ATOM 52 C CD2 . LEU A 1 6 ? 2.891 -3.400 3.092 1.00 81.61 6 A 1 ATOM 53 N N . LEU A 1 7 ? -0.890 -0.221 0.964 1.00 93.91 7 A 1 ATOM 54 C CA . LEU A 1 7 ? -1.378 0.747 -0.012 1.00 94.32 7 A 1 ATOM 55 C C . LEU A 1 7 ? -1.092 2.170 0.453 1.00 95.27 7 A 1 ATOM 56 O O . LEU A 1 7 ? -0.694 3.028 -0.338 1.00 94.95 7 A 1 ATOM 57 C CB . LEU A 1 7 ? -2.882 0.562 -0.224 1.00 93.53 7 A 1 ATOM 58 C CG . LEU A 1 7 ? -3.506 1.511 -1.245 1.00 85.26 7 A 1 ATOM 59 C CD1 . LEU A 1 7 ? -2.921 1.272 -2.626 1.00 84.41 7 A 1 ATOM 60 C CD2 . LEU A 1 7 ? -5.015 1.339 -1.270 1.00 83.99 7 A 1 ATOM 61 N N . VAL A 1 8 ? -1.297 2.415 1.734 1.00 94.51 8 A 1 ATOM 62 C CA . VAL A 1 8 ? -1.052 3.730 2.317 1.00 94.98 8 A 1 ATOM 63 C C . VAL A 1 8 ? 0.431 4.080 2.257 1.00 95.67 8 A 1 ATOM 64 O O . VAL A 1 8 ? 0.802 5.216 1.952 1.00 95.16 8 A 1 ATOM 65 C CB . VAL A 1 8 ? -1.536 3.783 3.775 1.00 94.28 8 A 1 ATOM 66 C CG1 . VAL A 1 8 ? -1.232 5.142 4.393 1.00 91.71 8 A 1 ATOM 67 C CG2 . VAL A 1 8 ? -3.027 3.490 3.850 1.00 91.67 8 A 1 ATOM 68 N N . VAL A 1 9 ? 1.264 3.103 2.539 1.00 94.61 9 A 1 ATOM 69 C CA . VAL A 1 9 ? 2.710 3.299 2.504 1.00 94.61 9 A 1 ATOM 70 C C . VAL A 1 9 ? 3.173 3.665 1.098 1.00 95.25 9 A 1 ATOM 71 O O . VAL A 1 9 ? 3.982 4.579 0.916 1.00 94.63 9 A 1 ATOM 72 C CB . VAL A 1 9 ? 3.449 2.038 2.980 1.00 93.57 9 A 1 ATOM 73 C CG1 . VAL A 1 9 ? 4.957 2.226 2.863 1.00 90.99 9 A 1 ATOM 74 C CG2 . VAL A 1 9 ? 3.067 1.715 4.412 1.00 91.20 9 A 1 ATOM 75 N N . LEU A 1 10 ? 2.652 2.955 0.107 1.00 94.79 10 A 1 ATOM 76 C CA . LEU A 1 10 ? 3.005 3.209 -1.284 1.00 94.41 10 A 1 ATOM 77 C C . LEU A 1 10 ? 2.574 4.608 -1.706 1.00 94.79 10 A 1 ATOM 78 O O . LEU A 1 10 ? 3.291 5.306 -2.423 1.00 94.00 10 A 1 ATOM 79 C CB . LEU A 1 10 ? 2.358 2.160 -2.198 1.00 93.49 10 A 1 ATOM 80 C CG . LEU A 1 10 ? 3.263 0.985 -2.572 1.00 86.50 10 A 1 ATOM 81 C CD1 . LEU A 1 10 ? 4.426 1.472 -3.409 1.00 83.68 10 A 1 ATOM 82 C CD2 . LEU A 1 10 ? 3.760 0.270 -1.327 1.00 83.61 10 A 1 ATOM 83 N N . ALA A 1 11 ? 1.397 5.017 -1.256 1.00 95.18 11 A 1 ATOM 84 C CA . ALA A 1 11 ? 0.879 6.342 -1.573 1.00 95.06 11 A 1 ATOM 85 C C . ALA A 1 11 ? 1.784 7.428 -1.005 1.00 95.12 11 A 1 ATOM 86 O O . ALA A 1 11 ? 1.968 8.481 -1.618 1.00 92.78 11 A 1 ATOM 87 C CB . ALA A 1 11 ? -0.532 6.493 -1.019 1.00 93.79 11 A 1 ATOM 88 N N . THR A 1 12 ? 2.350 7.165 0.156 1.00 94.97 12 A 1 ATOM 89 C CA . THR A 1 12 ? 3.253 8.109 0.803 1.00 93.93 12 A 1 ATOM 90 C C . THR A 1 12 ? 4.539 8.270 0.006 1.00 93.39 12 A 1 ATOM 91 O O . THR A 1 12 ? 5.055 9.380 -0.136 1.00 89.95 12 A 1 ATOM 92 C CB . THR A 1 12 ? 3.596 7.650 2.224 1.00 92.35 12 A 1 ATOM 93 O OG1 . THR A 1 12 ? 2.401 7.454 2.974 1.00 85.19 12 A 1 ATOM 94 C CG2 . THR A 1 12 ? 4.462 8.680 2.929 1.00 84.40 12 A 1 ATOM 95 N N . THR A 1 13 ? 5.053 7.175 -0.520 1.00 94.66 13 A 1 ATOM 96 C CA . THR A 1 13 ? 6.285 7.205 -1.301 1.00 93.64 13 A 1 ATOM 97 C C . THR A 1 13 ? 6.097 7.979 -2.601 1.00 93.09 13 A 1 ATOM 98 O O . THR A 1 13 ? 7.026 8.631 -3.081 1.00 88.63 13 A 1 ATOM 99 C CB . THR A 1 13 ? 6.773 5.789 -1.632 1.00 91.53 13 A 1 ATOM 100 O OG1 . THR A 1 13 ? 5.789 5.082 -2.374 1.00 83.90 13 A 1 ATOM 101 C CG2 . THR A 1 13 ? 7.101 5.027 -0.368 1.00 83.26 13 A 1 ATOM 102 N N . VAL A 1 14 ? 4.900 7.906 -3.163 1.00 91.57 14 A 1 ATOM 103 C CA . VAL A 1 14 ? 4.591 8.599 -4.409 1.00 90.44 14 A 1 ATOM 104 C C . VAL A 1 14 ? 4.434 10.098 -4.186 1.00 89.78 14 A 1 ATOM 105 O O . VAL A 1 14 ? 4.938 10.911 -4.963 1.00 86.20 14 A 1 ATOM 106 C CB . VAL A 1 14 ? 3.313 8.039 -5.052 1.00 88.00 14 A 1 ATOM 107 C CG1 . VAL A 1 14 ? 2.953 8.834 -6.300 1.00 80.91 14 A 1 ATOM 108 C CG2 . VAL A 1 14 ? 3.496 6.576 -5.397 1.00 82.08 14 A 1 ATOM 109 N N . VAL A 1 15 ? 3.707 10.456 -3.140 1.00 89.62 15 A 1 ATOM 110 C CA . VAL A 1 15 ? 3.457 11.864 -2.845 1.00 88.19 15 A 1 ATOM 111 C C . VAL A 1 15 ? 4.685 12.541 -2.241 1.00 87.07 15 A 1 ATOM 112 O O . VAL A 1 15 ? 4.852 13.761 -2.355 1.00 81.98 15 A 1 ATOM 113 C CB . VAL A 1 15 ? 2.254 12.025 -1.890 1.00 84.48 15 A 1 ATOM 114 C CG1 . VAL A 1 15 ? 2.595 11.493 -0.499 1.00 76.98 15 A 1 ATOM 115 C CG2 . VAL A 1 15 ? 1.829 13.478 -1.802 1.00 78.80 15 A 1 ATOM 116 N N . SER A 1 16 ? 5.511 11.751 -1.593 1.00 88.83 16 A 1 ATOM 117 C CA . SER A 1 16 ? 6.706 12.281 -0.947 1.00 85.08 16 A 1 ATOM 118 C C . SER A 1 16 ? 7.956 11.578 -1.448 1.00 81.32 16 A 1 ATOM 119 O O . SER A 1 16 ? 8.988 11.601 -0.759 1.00 75.17 16 A 1 ATOM 120 C CB . SER A 1 16 ? 6.598 12.134 0.575 1.00 79.58 16 A 1 ATOM 121 O OG . SER A 1 16 ? 5.477 12.825 1.066 1.00 72.46 16 A 1 ATOM 122 O OXT . SER A 1 16 ? 7.943 11.003 -2.556 1.00 72.17 16 A 1 #