# 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_spkb26865 # _entry.id spkb26865 # 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 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=O)N ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 ILE y ISOLEUCINE CC[C@H](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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)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" # _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 ASN 2 1 n LEU 3 1 n PHE 4 1 n PHE 5 1 n LEU 6 1 n PHE 7 1 n ILE 8 1 n ILE 9 1 n PRO 10 1 n THR 11 1 n ILE 12 1 n LEU 13 1 n ALA 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 @ 2025-07-12 22:30:17)" _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 93.90 _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 84.01 1 1 A ASN 2 2 90.47 1 2 A LEU 3 2 94.72 1 3 A PHE 4 2 94.30 1 4 A PHE 5 2 94.99 1 5 A LEU 6 2 95.40 1 6 A PHE 7 2 94.66 1 7 A ILE 8 2 95.64 1 8 A ILE 9 2 95.23 1 9 A PRO 10 2 96.33 1 10 A THR 11 2 95.56 1 11 A ILE 12 2 94.82 1 12 A LEU 13 2 95.00 1 13 A ALA 14 2 92.98 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 MET . 1 A 1 A 2 1 n ASN . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n PHE . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n ILE . 9 A 9 A 10 1 n PRO . 10 A 10 A 11 1 n THR . 11 A 11 A 12 1 n ILE . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n ALA . 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 . MET A 1 1 ? -9.208 7.482 -1.301 1.00 88.65 1 A 1 ATOM 2 C CA . MET A 1 1 ? -7.789 7.304 -0.930 1.00 90.15 1 A 1 ATOM 3 C C . MET A 1 1 ? -7.032 6.564 -2.027 1.00 91.01 1 A 1 ATOM 4 O O . MET A 1 1 ? -7.641 5.942 -2.898 1.00 89.69 1 A 1 ATOM 5 C CB . MET A 1 1 ? -7.673 6.527 0.384 1.00 85.58 1 A 1 ATOM 6 C CG . MET A 1 1 ? -8.130 7.342 1.587 1.00 80.62 1 A 1 ATOM 7 S SD . MET A 1 1 ? -7.784 6.514 3.146 1.00 77.32 1 A 1 ATOM 8 C CE . MET A 1 1 ? -8.301 7.785 4.299 1.00 69.05 1 A 1 ATOM 9 N N . ASN A 1 2 ? -5.713 6.621 -1.971 1.00 91.24 2 A 1 ATOM 10 C CA . ASN A 1 2 ? -4.870 5.990 -2.975 1.00 94.06 2 A 1 ATOM 11 C C . ASN A 1 2 ? -4.623 4.516 -2.639 1.00 95.34 2 A 1 ATOM 12 O O . ASN A 1 2 ? -4.402 4.170 -1.479 1.00 94.47 2 A 1 ATOM 13 C CB . ASN A 1 2 ? -3.543 6.736 -3.064 1.00 92.04 2 A 1 ATOM 14 C CG . ASN A 1 2 ? -2.842 6.480 -4.377 1.00 87.71 2 A 1 ATOM 15 O OD1 . ASN A 1 2 ? -2.392 5.376 -4.645 1.00 85.22 2 A 1 ATOM 16 N ND2 . ASN A 1 2 ? -2.741 7.500 -5.203 1.00 83.64 2 A 1 ATOM 17 N N . LEU A 1 3 ? -4.658 3.666 -3.664 1.00 96.21 3 A 1 ATOM 18 C CA . LEU A 1 3 ? -4.447 2.230 -3.473 1.00 96.45 3 A 1 ATOM 19 C C . LEU A 1 3 ? -3.018 1.926 -3.039 1.00 96.78 3 A 1 ATOM 20 O O . LEU A 1 3 ? -2.765 0.906 -2.400 1.00 96.07 3 A 1 ATOM 21 C CB . LEU A 1 3 ? -4.763 1.482 -4.765 1.00 95.97 3 A 1 ATOM 22 C CG . LEU A 1 3 ? -6.231 1.523 -5.173 1.00 93.75 3 A 1 ATOM 23 C CD1 . LEU A 1 3 ? -6.398 0.923 -6.557 1.00 91.53 3 A 1 ATOM 24 C CD2 . LEU A 1 3 ? -7.091 0.764 -4.170 1.00 91.02 3 A 1 ATOM 25 N N . PHE A 1 4 ? -2.097 2.808 -3.385 1.00 96.73 4 A 1 ATOM 26 C CA . PHE A 1 4 ? -0.693 2.648 -2.998 1.00 96.52 4 A 1 ATOM 27 C C . PHE A 1 4 ? -0.557 2.620 -1.479 1.00 96.84 4 A 1 ATOM 28 O O . PHE A 1 4 ? 0.289 1.914 -0.933 1.00 96.33 4 A 1 ATOM 29 C CB . PHE A 1 4 ? 0.140 3.795 -3.573 1.00 95.90 4 A 1 ATOM 30 C CG . PHE A 1 4 ? 1.606 3.677 -3.255 1.00 94.53 4 A 1 ATOM 31 C CD1 . PHE A 1 4 ? 2.388 2.725 -3.889 1.00 92.47 4 A 1 ATOM 32 C CD2 . PHE A 1 4 ? 2.192 4.513 -2.321 1.00 92.67 4 A 1 ATOM 33 C CE1 . PHE A 1 4 ? 3.741 2.601 -3.599 1.00 91.76 4 A 1 ATOM 34 C CE2 . PHE A 1 4 ? 3.550 4.394 -2.018 1.00 91.71 4 A 1 ATOM 35 C CZ . PHE A 1 4 ? 4.323 3.438 -2.659 1.00 91.84 4 A 1 ATOM 36 N N . PHE A 1 5 ? -1.410 3.376 -0.813 1.00 96.85 5 A 1 ATOM 37 C CA . PHE A 1 5 ? -1.409 3.414 0.647 1.00 97.01 5 A 1 ATOM 38 C C . PHE A 1 5 ? -1.837 2.060 1.204 1.00 97.20 5 A 1 ATOM 39 O O . PHE A 1 5 ? -1.317 1.601 2.219 1.00 96.76 5 A 1 ATOM 40 C CB . PHE A 1 5 ? -2.348 4.517 1.135 1.00 96.58 5 A 1 ATOM 41 C CG . PHE A 1 5 ? -1.904 5.140 2.433 1.00 95.19 5 A 1 ATOM 42 C CD1 . PHE A 1 5 ? -0.863 6.055 2.457 1.00 93.01 5 A 1 ATOM 43 C CD2 . PHE A 1 5 ? -2.534 4.806 3.622 1.00 93.75 5 A 1 ATOM 44 C CE1 . PHE A 1 5 ? -0.445 6.630 3.652 1.00 92.98 5 A 1 ATOM 45 C CE2 . PHE A 1 5 ? -2.121 5.376 4.825 1.00 92.70 5 A 1 ATOM 46 C CZ . PHE A 1 5 ? -1.079 6.289 4.839 1.00 92.83 5 A 1 ATOM 47 N N . LEU A 1 6 ? -2.781 1.421 0.520 1.00 97.14 6 A 1 ATOM 48 C CA . LEU A 1 6 ? -3.262 0.098 0.918 1.00 96.95 6 A 1 ATOM 49 C C . LEU A 1 6 ? -2.234 -0.986 0.616 1.00 97.11 6 A 1 ATOM 50 O O . LEU A 1 6 ? -2.401 -2.136 1.029 1.00 96.60 6 A 1 ATOM 51 C CB . LEU A 1 6 ? -4.577 -0.203 0.201 1.00 96.50 6 A 1 ATOM 52 C CG . LEU A 1 6 ? -5.809 0.346 0.920 1.00 93.84 6 A 1 ATOM 53 C CD1 . LEU A 1 6 ? -6.961 0.519 -0.053 1.00 92.37 6 A 1 ATOM 54 C CD2 . LEU A 1 6 ? -6.215 -0.591 2.047 1.00 92.70 6 A 1 ATOM 55 N N . PHE A 1 7 ? -1.195 -0.625 -0.104 1.00 96.89 7 A 1 ATOM 56 C CA . PHE A 1 7 ? -0.142 -1.564 -0.470 1.00 96.89 7 A 1 ATOM 57 C C . PHE A 1 7 ? 0.964 -1.585 0.579 1.00 97.37 7 A 1 ATOM 58 O O . PHE A 1 7 ? 1.498 -2.646 0.912 1.00 96.70 7 A 1 ATOM 59 C CB . PHE A 1 7 ? 0.429 -1.174 -1.834 1.00 96.33 7 A 1 ATOM 60 C CG . PHE A 1 7 ? 0.825 -2.361 -2.668 1.00 94.74 7 A 1 ATOM 61 C CD1 . PHE A 1 7 ? 1.931 -3.121 -2.332 1.00 92.72 7 A 1 ATOM 62 C CD2 . PHE A 1 7 ? 0.088 -2.704 -3.792 1.00 92.92 7 A 1 ATOM 63 C CE1 . PHE A 1 7 ? 2.300 -4.219 -3.093 1.00 92.22 7 A 1 ATOM 64 C CE2 . PHE A 1 7 ? 0.453 -3.800 -4.561 1.00 92.20 7 A 1 ATOM 65 C CZ . PHE A 1 7 ? 1.559 -4.556 -4.211 1.00 92.25 7 A 1 ATOM 66 N N . ILE A 1 8 ? 1.290 -0.419 1.094 1.00 97.17 8 A 1 ATOM 67 C CA . ILE A 1 8 ? 2.383 -0.298 2.051 1.00 97.08 8 A 1 ATOM 68 C C . ILE A 1 8 ? 1.946 -0.546 3.491 1.00 97.32 8 A 1 ATOM 69 O O . ILE A 1 8 ? 2.726 -1.054 4.297 1.00 96.69 8 A 1 ATOM 70 C CB . ILE A 1 8 ? 3.057 1.085 1.945 1.00 96.49 8 A 1 ATOM 71 C CG1 . ILE A 1 8 ? 2.026 2.211 2.026 1.00 94.52 8 A 1 ATOM 72 C CG2 . ILE A 1 8 ? 3.863 1.176 0.656 1.00 94.26 8 A 1 ATOM 73 C CD1 . ILE A 1 8 ? 2.656 3.589 2.128 1.00 91.60 8 A 1 ATOM 74 N N . ILE A 1 9 ? 0.716 -0.196 3.803 1.00 97.03 9 A 1 ATOM 75 C CA . ILE A 1 9 ? 0.209 -0.360 5.167 1.00 96.74 9 A 1 ATOM 76 C C . ILE A 1 9 ? 0.239 -1.822 5.624 1.00 96.90 9 A 1 ATOM 77 O O . ILE A 1 9 ? 0.780 -2.122 6.688 1.00 96.47 9 A 1 ATOM 78 C CB . ILE A 1 9 ? -1.207 0.250 5.301 1.00 96.01 9 A 1 ATOM 79 C CG1 . ILE A 1 9 ? -1.132 1.789 5.303 1.00 94.05 9 A 1 ATOM 80 C CG2 . ILE A 1 9 ? -1.899 -0.233 6.566 1.00 93.48 9 A 1 ATOM 81 C CD1 . ILE A 1 9 ? -0.456 2.370 6.537 1.00 91.13 9 A 1 ATOM 82 N N . PRO A 1 10 ? -0.346 -2.748 4.873 1.00 96.99 10 A 1 ATOM 83 C CA . PRO A 1 10 ? -0.325 -4.160 5.278 1.00 96.76 10 A 1 ATOM 84 C C . PRO A 1 10 ? 1.057 -4.785 5.155 1.00 97.05 10 A 1 ATOM 85 O O . PRO A 1 10 ? 1.380 -5.721 5.887 1.00 96.14 10 A 1 ATOM 86 C CB . PRO A 1 10 ? -1.314 -4.823 4.317 1.00 95.70 10 A 1 ATOM 87 C CG . PRO A 1 10 ? -1.317 -3.948 3.128 1.00 94.98 10 A 1 ATOM 88 C CD . PRO A 1 10 ? -1.079 -2.549 3.634 1.00 96.66 10 A 1 ATOM 89 N N . THR A 1 11 ? 1.861 -4.279 4.257 1.00 97.35 11 A 1 ATOM 90 C CA . THR A 1 11 ? 3.216 -4.792 4.053 1.00 97.17 11 A 1 ATOM 91 C C . THR A 1 11 ? 4.104 -4.505 5.258 1.00 97.31 11 A 1 ATOM 92 O O . THR A 1 11 ? 4.901 -5.352 5.663 1.00 95.67 11 A 1 ATOM 93 C CB . THR A 1 11 ? 3.835 -4.177 2.793 1.00 96.06 11 A 1 ATOM 94 O OG1 . THR A 1 11 ? 3.035 -4.514 1.663 1.00 93.17 11 A 1 ATOM 95 C CG2 . THR A 1 11 ? 5.241 -4.696 2.556 1.00 92.16 11 A 1 ATOM 96 N N . ILE A 1 12 ? 3.954 -3.331 5.828 1.00 97.24 12 A 1 ATOM 97 C CA . ILE A 1 12 ? 4.738 -2.939 6.997 1.00 96.97 12 A 1 ATOM 98 C C . ILE A 1 12 ? 4.322 -3.753 8.220 1.00 97.13 12 A 1 ATOM 99 O O . ILE A 1 12 ? 5.145 -4.081 9.075 1.00 95.92 12 A 1 ATOM 100 C CB . ILE A 1 12 ? 4.581 -1.428 7.264 1.00 96.15 12 A 1 ATOM 101 C CG1 . ILE A 1 12 ? 5.262 -0.625 6.149 1.00 93.53 12 A 1 ATOM 102 C CG2 . ILE A 1 12 ? 5.177 -1.045 8.614 1.00 91.84 12 A 1 ATOM 103 C CD1 . ILE A 1 12 ? 4.809 0.817 6.089 1.00 89.75 12 A 1 ATOM 104 N N . LEU A 1 13 ? 3.052 -4.071 8.294 1.00 97.11 13 A 1 ATOM 105 C CA . LEU A 1 13 ? 2.512 -4.841 9.409 1.00 96.84 13 A 1 ATOM 106 C C . LEU A 1 13 ? 2.893 -6.316 9.297 1.00 96.88 13 A 1 ATOM 107 O O . LEU A 1 13 ? 2.914 -7.037 10.296 1.00 96.13 13 A 1 ATOM 108 C CB . LEU A 1 13 ? 0.988 -4.665 9.449 1.00 96.16 13 A 1 ATOM 109 C CG . LEU A 1 13 ? 0.342 -4.929 10.801 1.00 94.16 13 A 1 ATOM 110 C CD1 . LEU A 1 13 ? -0.807 -3.958 11.034 1.00 91.63 13 A 1 ATOM 111 C CD2 . LEU A 1 13 ? -0.158 -6.355 10.900 1.00 91.08 13 A 1 ATOM 112 N N . ALA A 1 14 ? 3.186 -6.753 8.108 1.00 96.60 14 A 1 ATOM 113 C CA . ALA A 1 14 ? 3.546 -8.147 7.846 1.00 95.55 14 A 1 ATOM 114 C C . ALA A 1 14 ? 5.005 -8.416 8.217 1.00 94.64 14 A 1 ATOM 115 O O . ALA A 1 14 ? 5.338 -9.569 8.536 1.00 91.99 14 A 1 ATOM 116 C CB . ALA A 1 14 ? 3.284 -8.475 6.382 1.00 93.42 14 A 1 ATOM 117 O OXT . ALA A 1 14 ? 5.821 -7.510 8.158 1.00 85.71 14 A 1 #