# 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_spkb26402 # _entry.id spkb26402 # 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" "C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" C([C@@H](C(=O)O)N)C(=O)O ? "L-PEPTIDE LINKING" "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" "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 PHE 1 1 n LEU 2 1 n LEU 3 1 n CYS 4 1 n PHE 5 1 n PHE 6 1 n LEU 7 1 n VAL 8 1 n ALA 9 1 n ASP 10 1 n VAL 11 1 n SER 12 1 n TYR 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 19:02:02)" _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 95.40 _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 PHE 1 2 93.90 1 1 A LEU 2 2 95.21 1 2 A LEU 3 2 95.92 1 3 A CYS 4 2 97.16 1 4 A PHE 5 2 95.75 1 5 A PHE 6 2 95.78 1 6 A LEU 7 2 96.45 1 7 A VAL 8 2 97.00 1 8 A ALA 9 2 97.83 1 9 A ASP 10 2 96.04 1 10 A VAL 11 2 96.85 1 11 A SER 12 2 97.03 1 12 A TYR 13 2 93.50 1 13 A GLY 14 2 87.57 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 PHE . 1 A 1 A 2 1 n LEU . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n CYS . 4 A 4 A 5 1 n PHE . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n ASP . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n SER . 12 A 12 A 13 1 n TYR . 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 . PHE A 1 1 ? 3.975 6.348 -9.392 1.00 93.75 1 A 1 ATOM 2 C CA . PHE A 1 1 ? 3.233 5.078 -9.283 1.00 94.49 1 A 1 ATOM 3 C C . PHE A 1 1 ? 2.514 4.964 -7.934 1.00 95.35 1 A 1 ATOM 4 O O . PHE A 1 1 ? 3.137 5.122 -6.886 1.00 94.85 1 A 1 ATOM 5 C CB . PHE A 1 1 ? 4.208 3.907 -9.453 1.00 93.03 1 A 1 ATOM 6 C CG . PHE A 1 1 ? 3.520 2.598 -9.739 1.00 92.93 1 A 1 ATOM 7 C CD1 . PHE A 1 1 ? 2.317 2.560 -10.416 1.00 93.11 1 A 1 ATOM 8 C CD2 . PHE A 1 1 ? 4.107 1.404 -9.346 1.00 93.63 1 A 1 ATOM 9 C CE1 . PHE A 1 1 ? 1.693 1.353 -10.696 1.00 93.87 1 A 1 ATOM 10 C CE2 . PHE A 1 1 ? 3.490 0.195 -9.626 1.00 93.43 1 A 1 ATOM 11 C CZ . PHE A 1 1 ? 2.285 0.172 -10.297 1.00 94.48 1 A 1 ATOM 12 N N . LEU A 1 2 ? 1.214 4.699 -7.967 1.00 94.45 2 A 1 ATOM 13 C CA . LEU A 1 2 ? 0.406 4.584 -6.748 1.00 96.81 2 A 1 ATOM 14 C C . LEU A 1 2 ? 0.704 3.289 -5.996 1.00 97.50 2 A 1 ATOM 15 O O . LEU A 1 2 ? 0.212 3.086 -4.884 1.00 97.33 2 A 1 ATOM 16 C CB . LEU A 1 2 ? -1.080 4.654 -7.124 1.00 96.34 2 A 1 ATOM 17 C CG . LEU A 1 2 ? -1.615 3.389 -7.803 1.00 93.68 2 A 1 ATOM 18 C CD1 . LEU A 1 2 ? -2.011 2.337 -6.776 1.00 92.96 2 A 1 ATOM 19 C CD2 . LEU A 1 2 ? -2.834 3.748 -8.653 1.00 92.64 2 A 1 ATOM 20 N N . LEU A 1 3 ? 1.487 2.400 -6.591 1.00 97.11 3 A 1 ATOM 21 C CA . LEU A 1 3 ? 1.822 1.111 -5.985 1.00 97.51 3 A 1 ATOM 22 C C . LEU A 1 3 ? 2.415 1.292 -4.588 1.00 97.89 3 A 1 ATOM 23 O O . LEU A 1 3 ? 2.315 0.408 -3.742 1.00 97.72 3 A 1 ATOM 24 C CB . LEU A 1 3 ? 2.796 0.349 -6.899 1.00 97.07 3 A 1 ATOM 25 C CG . LEU A 1 3 ? 2.763 -1.179 -6.746 1.00 94.32 3 A 1 ATOM 26 C CD1 . LEU A 1 3 ? 3.434 -1.613 -5.455 1.00 93.03 3 A 1 ATOM 27 C CD2 . LEU A 1 3 ? 1.323 -1.669 -6.806 1.00 92.69 3 A 1 ATOM 28 N N . CYS A 1 4 ? 3.014 2.444 -4.343 1.00 97.60 4 A 1 ATOM 29 C CA . CYS A 1 4 ? 3.596 2.737 -3.031 1.00 97.97 4 A 1 ATOM 30 C C . CYS A 1 4 ? 2.522 2.683 -1.948 1.00 98.19 4 A 1 ATOM 31 O O . CYS A 1 4 ? 2.732 2.132 -0.871 1.00 97.54 4 A 1 ATOM 32 C CB . CYS A 1 4 ? 4.249 4.120 -3.052 1.00 97.25 4 A 1 ATOM 33 S SG . CYS A 1 4 ? 5.695 4.183 -4.134 1.00 94.42 4 A 1 ATOM 34 N N . PHE A 1 5 ? 1.369 3.274 -2.236 1.00 97.24 5 A 1 ATOM 35 C CA . PHE A 1 5 ? 0.243 3.277 -1.302 1.00 97.54 5 A 1 ATOM 36 C C . PHE A 1 5 ? -0.349 1.871 -1.170 1.00 97.95 5 A 1 ATOM 37 O O . PHE A 1 5 ? -0.724 1.440 -0.081 1.00 97.68 5 A 1 ATOM 38 C CB . PHE A 1 5 ? -0.819 4.266 -1.793 1.00 97.23 5 A 1 ATOM 39 C CG . PHE A 1 5 ? -2.225 3.766 -1.592 1.00 96.12 5 A 1 ATOM 40 C CD1 . PHE A 1 5 ? -2.794 3.775 -0.327 1.00 94.22 5 A 1 ATOM 41 C CD2 . PHE A 1 5 ? -2.963 3.287 -2.662 1.00 94.22 5 A 1 ATOM 42 C CE1 . PHE A 1 5 ? -4.090 3.311 -0.132 1.00 93.87 5 A 1 ATOM 43 C CE2 . PHE A 1 5 ? -4.258 2.817 -2.471 1.00 92.97 5 A 1 ATOM 44 C CZ . PHE A 1 5 ? -4.823 2.828 -1.206 1.00 94.17 5 A 1 ATOM 45 N N . PHE A 1 6 ? -0.445 1.171 -2.292 1.00 97.96 6 A 1 ATOM 46 C CA . PHE A 1 6 ? -1.008 -0.179 -2.309 1.00 98.03 6 A 1 ATOM 47 C C . PHE A 1 6 ? -0.171 -1.121 -1.445 1.00 98.20 6 A 1 ATOM 48 O O . PHE A 1 6 ? -0.709 -1.973 -0.739 1.00 97.82 6 A 1 ATOM 49 C CB . PHE A 1 6 ? -1.054 -0.688 -3.751 1.00 97.78 6 A 1 ATOM 50 C CG . PHE A 1 6 ? -2.107 -1.746 -3.958 1.00 96.34 6 A 1 ATOM 51 C CD1 . PHE A 1 6 ? -1.976 -2.994 -3.376 1.00 93.91 6 A 1 ATOM 52 C CD2 . PHE A 1 6 ? -3.224 -1.479 -4.740 1.00 94.00 6 A 1 ATOM 53 C CE1 . PHE A 1 6 ? -2.948 -3.969 -3.555 1.00 93.30 6 A 1 ATOM 54 C CE2 . PHE A 1 6 ? -4.196 -2.453 -4.928 1.00 92.69 6 A 1 ATOM 55 C CZ . PHE A 1 6 ? -4.059 -3.698 -4.332 1.00 93.55 6 A 1 ATOM 56 N N . LEU A 1 7 ? 1.140 -0.961 -1.495 1.00 97.52 7 A 1 ATOM 57 C CA . LEU A 1 7 ? 2.046 -1.808 -0.719 1.00 97.66 7 A 1 ATOM 58 C C . LEU A 1 7 ? 1.907 -1.547 0.778 1.00 97.87 7 A 1 ATOM 59 O O . LEU A 1 7 ? 1.810 -2.482 1.573 1.00 97.45 7 A 1 ATOM 60 C CB . LEU A 1 7 ? 3.491 -1.562 -1.161 1.00 97.25 7 A 1 ATOM 61 C CG . LEU A 1 7 ? 4.502 -2.516 -0.530 1.00 95.46 7 A 1 ATOM 62 C CD1 . LEU A 1 7 ? 4.396 -3.896 -1.153 1.00 94.31 7 A 1 ATOM 63 C CD2 . LEU A 1 7 ? 5.913 -1.965 -0.706 1.00 94.09 7 A 1 ATOM 64 N N . VAL A 1 8 ? 1.893 -0.295 1.167 1.00 97.86 8 A 1 ATOM 65 C CA . VAL A 1 8 ? 1.772 0.085 2.579 1.00 97.67 8 A 1 ATOM 66 C C . VAL A 1 8 ? 0.406 -0.313 3.129 1.00 97.78 8 A 1 ATOM 67 O O . VAL A 1 8 ? 0.285 -0.726 4.284 1.00 97.49 8 A 1 ATOM 68 C CB . VAL A 1 8 ? 1.989 1.598 2.759 1.00 97.07 8 A 1 ATOM 69 C CG1 . VAL A 1 8 ? 1.850 1.993 4.220 1.00 95.17 8 A 1 ATOM 70 C CG2 . VAL A 1 8 ? 3.367 1.998 2.243 1.00 95.94 8 A 1 ATOM 71 N N . ALA A 1 9 ? -0.631 -0.176 2.309 1.00 98.10 9 A 1 ATOM 72 C CA . ALA A 1 9 ? -1.989 -0.523 2.729 1.00 98.00 9 A 1 ATOM 73 C C . ALA A 1 9 ? -2.098 -2.020 3.011 1.00 97.98 9 A 1 ATOM 74 O O . ALA A 1 9 ? -2.810 -2.436 3.924 1.00 97.40 9 A 1 ATOM 75 C CB . ALA A 1 9 ? -2.991 -0.114 1.657 1.00 97.67 9 A 1 ATOM 76 N N . ASP A 1 10 ? -1.386 -2.833 2.229 1.00 97.84 10 A 1 ATOM 77 C CA . ASP A 1 10 ? -1.420 -4.287 2.399 1.00 97.86 10 A 1 ATOM 78 C C . ASP A 1 10 ? -0.729 -4.707 3.687 1.00 97.93 10 A 1 ATOM 79 O O . ASP A 1 10 ? -1.240 -5.547 4.426 1.00 97.07 10 A 1 ATOM 80 C CB . ASP A 1 10 ? -0.748 -4.977 1.209 1.00 97.28 10 A 1 ATOM 81 C CG . ASP A 1 10 ? -1.690 -5.926 0.509 1.00 95.35 10 A 1 ATOM 82 O OD1 . ASP A 1 10 ? -2.887 -5.604 0.415 1.00 92.78 10 A 1 ATOM 83 O OD2 . ASP A 1 10 ? -1.231 -6.993 0.054 1.00 92.22 10 A 1 ATOM 84 N N . VAL A 1 11 ? 0.420 -4.135 3.977 1.00 98.00 11 A 1 ATOM 85 C CA . VAL A 1 11 ? 1.175 -4.485 5.183 1.00 97.84 11 A 1 ATOM 86 C C . VAL A 1 11 ? 0.381 -4.155 6.443 1.00 97.87 11 A 1 ATOM 87 O O . VAL A 1 11 ? 0.583 -4.766 7.491 1.00 97.10 11 A 1 ATOM 88 C CB . VAL A 1 11 ? 2.528 -3.744 5.206 1.00 97.26 11 A 1 ATOM 89 C CG1 . VAL A 1 11 ? 2.339 -2.312 5.677 1.00 94.68 11 A 1 ATOM 90 C CG2 . VAL A 1 11 ? 3.506 -4.467 6.119 1.00 95.18 11 A 1 ATOM 91 N N . SER A 1 12 ? -0.530 -3.199 6.359 1.00 97.88 12 A 1 ATOM 92 C CA . SER A 1 12 ? -1.361 -2.801 7.499 1.00 97.90 12 A 1 ATOM 93 C C . SER A 1 12 ? -2.527 -3.763 7.685 1.00 97.60 12 A 1 ATOM 94 O O . SER A 1 12 ? -3.111 -3.839 8.765 1.00 96.74 12 A 1 ATOM 95 C CB . SER A 1 12 ? -1.887 -1.381 7.304 1.00 97.55 12 A 1 ATOM 96 O OG . SER A 1 12 ? -0.816 -0.451 7.338 1.00 94.52 12 A 1 ATOM 97 N N . TYR A 1 13 ? -2.870 -4.482 6.629 1.00 97.13 13 A 1 ATOM 98 C CA . TYR A 1 13 ? -3.985 -5.421 6.673 1.00 97.12 13 A 1 ATOM 99 C C . TYR A 1 13 ? -3.499 -6.864 6.834 1.00 97.02 13 A 1 ATOM 100 O O . TYR A 1 13 ? -4.314 -7.779 6.956 1.00 95.44 13 A 1 ATOM 101 C CB . TYR A 1 13 ? -4.808 -5.296 5.392 1.00 96.18 13 A 1 ATOM 102 C CG . TYR A 1 13 ? -5.669 -4.050 5.348 1.00 94.53 13 A 1 ATOM 103 C CD1 . TYR A 1 13 ? -5.099 -2.788 5.344 1.00 92.89 13 A 1 ATOM 104 C CD2 . TYR A 1 13 ? -7.057 -4.152 5.300 1.00 91.56 13 A 1 ATOM 105 C CE1 . TYR A 1 13 ? -5.884 -1.648 5.303 1.00 91.30 13 A 1 ATOM 106 C CE2 . TYR A 1 13 ? -7.851 -3.013 5.251 1.00 89.71 13 A 1 ATOM 107 C CZ . TYR A 1 13 ? -7.257 -1.766 5.251 1.00 90.94 13 A 1 ATOM 108 O OH . TYR A 1 13 ? -8.038 -0.638 5.206 1.00 88.22 13 A 1 ATOM 109 N N . GLY A 1 14 ? -2.215 -7.081 6.843 1.00 92.37 14 A 1 ATOM 110 C CA . GLY A 1 14 ? -1.645 -8.431 6.929 1.00 89.95 14 A 1 ATOM 111 C C . GLY A 1 14 ? -0.517 -8.494 7.929 1.00 87.18 14 A 1 ATOM 112 O O . GLY A 1 14 ? -0.624 -9.278 8.900 1.00 82.76 14 A 1 ATOM 113 O OXT . GLY A 1 14 ? 0.490 -7.849 7.709 1.00 85.57 14 A 1 #