# 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_spkb26404 # _entry.id spkb26404 # 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" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "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" "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 VAL 2 1 n ASN 3 1 n MET 4 1 n ASN 5 1 n ILE 6 1 n LEU 7 1 n THR 8 1 n THR 9 1 n VAL 10 1 n ALA 11 1 n LEU 12 1 n ALA 13 1 n GLY 14 1 n LEU 15 1 n ALA 16 1 n ALA 17 1 n ALA 18 # _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 20:50:22)" _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 93.73 _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 80.85 1 1 A VAL 2 2 88.72 1 2 A ASN 3 2 91.98 1 3 A MET 4 2 91.21 1 4 A ASN 5 2 94.42 1 5 A ILE 6 2 95.35 1 6 A LEU 7 2 95.60 1 7 A THR 8 2 96.05 1 8 A THR 9 2 96.35 1 9 A VAL 10 2 96.84 1 10 A ALA 11 2 97.20 1 11 A LEU 12 2 95.12 1 12 A ALA 13 2 97.74 1 13 A GLY 14 2 97.60 1 14 A LEU 15 2 94.57 1 15 A ALA 16 2 96.68 1 16 A ALA 17 2 96.49 1 17 A ALA 18 2 90.80 1 18 # _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 VAL . 2 A 2 A 3 1 n ASN . 3 A 3 A 4 1 n MET . 4 A 4 A 5 1 n ASN . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n THR . 8 A 8 A 9 1 n THR . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n GLY . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n ALA . 17 A 17 A 18 1 n ALA . 18 A 18 # _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 ? -8.575 10.281 -0.177 1.00 80.89 1 A 1 ATOM 2 C CA . MET A 1 1 ? -7.418 9.384 -0.356 1.00 87.45 1 A 1 ATOM 3 C C . MET A 1 1 ? -7.742 7.985 0.153 1.00 89.16 1 A 1 ATOM 4 O O . MET A 1 1 ? -8.786 7.767 0.758 1.00 85.30 1 A 1 ATOM 5 C CB . MET A 1 1 ? -6.199 9.938 0.388 1.00 81.41 1 A 1 ATOM 6 C CG . MET A 1 1 ? -5.794 11.321 -0.107 1.00 78.05 1 A 1 ATOM 7 S SD . MET A 1 1 ? -5.416 11.321 -1.863 1.00 76.50 1 A 1 ATOM 8 C CE . MET A 1 1 ? -4.951 13.036 -2.088 1.00 68.06 1 A 1 ATOM 9 N N . VAL A 1 2 ? -6.844 7.042 -0.082 1.00 87.86 2 A 1 ATOM 10 C CA . VAL A 1 2 ? -7.056 5.654 0.332 1.00 90.80 2 A 1 ATOM 11 C C . VAL A 1 2 ? -6.722 5.472 1.806 1.00 92.63 2 A 1 ATOM 12 O O . VAL A 1 2 ? -6.032 6.299 2.407 1.00 91.84 2 A 1 ATOM 13 C CB . VAL A 1 2 ? -6.202 4.686 -0.507 1.00 88.76 2 A 1 ATOM 14 C CG1 . VAL A 1 2 ? -6.596 4.762 -1.977 1.00 83.91 2 A 1 ATOM 15 C CG2 . VAL A 1 2 ? -4.722 4.986 -0.337 1.00 85.26 2 A 1 ATOM 16 N N . ASN A 1 3 ? -7.220 4.373 2.381 1.00 93.32 3 A 1 ATOM 17 C CA . ASN A 1 3 ? -6.966 4.052 3.782 1.00 95.18 3 A 1 ATOM 18 C C . ASN A 1 3 ? -5.515 3.591 3.947 1.00 96.07 3 A 1 ATOM 19 O O . ASN A 1 3 ? -4.920 3.045 3.016 1.00 96.11 3 A 1 ATOM 20 C CB . ASN A 1 3 ? -7.935 2.956 4.236 1.00 93.71 3 A 1 ATOM 21 C CG . ASN A 1 3 ? -7.985 2.828 5.746 1.00 90.29 3 A 1 ATOM 22 O OD1 . ASN A 1 3 ? -6.996 3.022 6.436 1.00 87.29 3 A 1 ATOM 23 N ND2 . ASN A 1 3 ? -9.144 2.482 6.276 1.00 83.89 3 A 1 ATOM 24 N N . MET A 1 4 ? -4.965 3.808 5.134 1.00 95.53 4 A 1 ATOM 25 C CA . MET A 1 4 ? -3.586 3.398 5.409 1.00 95.84 4 A 1 ATOM 26 C C . MET A 1 4 ? -3.404 1.894 5.225 1.00 96.73 4 A 1 ATOM 27 O O . MET A 1 4 ? -2.365 1.435 4.757 1.00 95.91 4 A 1 ATOM 28 C CB . MET A 1 4 ? -3.193 3.800 6.833 1.00 94.25 4 A 1 ATOM 29 C CG . MET A 1 4 ? -2.870 5.288 6.932 1.00 90.60 4 A 1 ATOM 30 S SD . MET A 1 4 ? -1.391 5.708 6.024 1.00 85.16 4 A 1 ATOM 31 C CE . MET A 1 4 ? -1.310 7.464 6.351 1.00 75.68 4 A 1 ATOM 32 N N . ASN A 1 5 ? -4.433 1.137 5.578 1.00 96.02 5 A 1 ATOM 33 C CA . ASN A 1 5 ? -4.395 -0.318 5.427 1.00 96.69 5 A 1 ATOM 34 C C . ASN A 1 5 ? -4.294 -0.706 3.954 1.00 97.45 5 A 1 ATOM 35 O O . ASN A 1 5 ? -3.522 -1.590 3.581 1.00 97.19 5 A 1 ATOM 36 C CB . ASN A 1 5 ? -5.648 -0.937 6.054 1.00 95.91 5 A 1 ATOM 37 C CG . ASN A 1 5 ? -5.538 -2.441 6.150 1.00 93.22 5 A 1 ATOM 38 O OD1 . ASN A 1 5 ? -5.493 -3.139 5.153 1.00 90.66 5 A 1 ATOM 39 N ND2 . ASN A 1 5 ? -5.510 -2.966 7.362 1.00 88.24 5 A 1 ATOM 40 N N . ILE A 1 6 ? -5.062 -0.027 3.117 1.00 96.50 6 A 1 ATOM 41 C CA . ILE A 1 6 ? -5.044 -0.291 1.683 1.00 96.74 6 A 1 ATOM 42 C C . ILE A 1 6 ? -3.717 0.158 1.081 1.00 97.33 6 A 1 ATOM 43 O O . ILE A 1 6 ? -3.142 -0.529 0.233 1.00 97.07 6 A 1 ATOM 44 C CB . ILE A 1 6 ? -6.217 0.416 0.984 1.00 96.49 6 A 1 ATOM 45 C CG1 . ILE A 1 6 ? -7.548 -0.146 1.501 1.00 94.71 6 A 1 ATOM 46 C CG2 . ILE A 1 6 ? -6.116 0.238 -0.533 1.00 93.74 6 A 1 ATOM 47 C CD1 . ILE A 1 6 ? -8.750 0.614 0.984 1.00 90.23 6 A 1 ATOM 48 N N . LEU A 1 7 ? -3.235 1.301 1.523 1.00 97.18 7 A 1 ATOM 49 C CA . LEU A 1 7 ? -1.964 1.829 1.032 1.00 97.26 7 A 1 ATOM 50 C C . LEU A 1 7 ? -0.830 0.852 1.319 1.00 97.56 7 A 1 ATOM 51 O O . LEU A 1 7 ? 0.029 0.612 0.467 1.00 97.44 7 A 1 ATOM 52 C CB . LEU A 1 7 ? -1.678 3.179 1.688 1.00 96.80 7 A 1 ATOM 53 C CG . LEU A 1 7 ? -0.396 3.847 1.204 1.00 93.95 7 A 1 ATOM 54 C CD1 . LEU A 1 7 ? -0.476 4.156 -0.285 1.00 92.62 7 A 1 ATOM 55 C CD2 . LEU A 1 7 ? -0.144 5.122 1.992 1.00 92.03 7 A 1 ATOM 56 N N . THR A 1 8 ? -0.834 0.289 2.511 1.00 97.15 8 A 1 ATOM 57 C CA . THR A 1 8 ? 0.188 -0.681 2.905 1.00 97.28 8 A 1 ATOM 58 C C . THR A 1 8 ? 0.110 -1.927 2.029 1.00 97.82 8 A 1 ATOM 59 O O . THR A 1 8 ? 1.133 -2.447 1.579 1.00 97.68 8 A 1 ATOM 60 C CB . THR A 1 8 ? 0.023 -1.080 4.371 1.00 96.72 8 A 1 ATOM 61 O OG1 . THR A 1 8 ? 0.110 0.087 5.187 1.00 93.54 8 A 1 ATOM 62 C CG2 . THR A 1 8 ? 1.112 -2.055 4.795 1.00 92.14 8 A 1 ATOM 63 N N . THR A 1 9 ? -1.105 -2.396 1.779 1.00 97.12 9 A 1 ATOM 64 C CA . THR A 1 9 ? -1.311 -3.582 0.949 1.00 97.18 9 A 1 ATOM 65 C C . THR A 1 9 ? -0.804 -3.342 -0.470 1.00 97.82 9 A 1 ATOM 66 O O . THR A 1 9 ? -0.126 -4.193 -1.050 1.00 97.71 9 A 1 ATOM 67 C CB . THR A 1 9 ? -2.793 -3.963 0.903 1.00 96.50 9 A 1 ATOM 68 O OG1 . THR A 1 9 ? -3.257 -4.204 2.229 1.00 94.43 9 A 1 ATOM 69 C CG2 . THR A 1 9 ? -3.006 -5.218 0.072 1.00 93.71 9 A 1 ATOM 70 N N . VAL A 1 10 ? -1.116 -2.184 -1.017 1.00 97.34 10 A 1 ATOM 71 C CA . VAL A 1 10 ? -0.685 -1.836 -2.369 1.00 97.48 10 A 1 ATOM 72 C C . VAL A 1 10 ? 0.835 -1.732 -2.438 1.00 97.78 10 A 1 ATOM 73 O O . VAL A 1 10 ? 1.456 -2.197 -3.395 1.00 97.52 10 A 1 ATOM 74 C CB . VAL A 1 10 ? -1.328 -0.519 -2.822 1.00 96.97 10 A 1 ATOM 75 C CG1 . VAL A 1 10 ? -0.762 -0.073 -4.165 1.00 95.22 10 A 1 ATOM 76 C CG2 . VAL A 1 10 ? -2.838 -0.678 -2.930 1.00 95.60 10 A 1 ATOM 77 N N . ALA A 1 11 ? 1.427 -1.135 -1.426 1.00 97.28 11 A 1 ATOM 78 C CA . ALA A 1 11 ? 2.876 -0.982 -1.382 1.00 97.20 11 A 1 ATOM 79 C C . ALA A 1 11 ? 3.569 -2.340 -1.337 1.00 97.59 11 A 1 ATOM 80 O O . ALA A 1 11 ? 4.547 -2.569 -2.051 1.00 97.20 11 A 1 ATOM 81 C CB . ALA A 1 11 ? 3.273 -0.147 -0.169 1.00 96.72 11 A 1 ATOM 82 N N . LEU A 1 12 ? 3.049 -3.232 -0.507 1.00 97.57 12 A 1 ATOM 83 C CA . LEU A 1 12 ? 3.613 -4.573 -0.384 1.00 97.44 12 A 1 ATOM 84 C C . LEU A 1 12 ? 3.443 -5.355 -1.680 1.00 97.68 12 A 1 ATOM 85 O O . LEU A 1 12 ? 4.362 -6.045 -2.125 1.00 97.34 12 A 1 ATOM 86 C CB . LEU A 1 12 ? 2.948 -5.328 0.769 1.00 96.77 12 A 1 ATOM 87 C CG . LEU A 1 12 ? 3.738 -5.271 2.080 1.00 91.61 12 A 1 ATOM 88 C CD1 . LEU A 1 12 ? 3.891 -3.839 2.565 1.00 91.17 12 A 1 ATOM 89 C CD2 . LEU A 1 12 ? 3.073 -6.121 3.147 1.00 91.42 12 A 1 ATOM 90 N N . ALA A 1 13 ? 2.263 -5.240 -2.279 1.00 97.98 13 A 1 ATOM 91 C CA . ALA A 1 13 ? 1.981 -5.935 -3.531 1.00 97.89 13 A 1 ATOM 92 C C . ALA A 1 13 ? 2.885 -5.429 -4.650 1.00 98.12 13 A 1 ATOM 93 O O . ALA A 1 13 ? 3.402 -6.215 -5.446 1.00 97.44 13 A 1 ATOM 94 C CB . ALA A 1 13 ? 0.516 -5.748 -3.907 1.00 97.29 13 A 1 ATOM 95 N N . GLY A 1 14 ? 3.077 -4.122 -4.699 1.00 97.63 14 A 1 ATOM 96 C CA . GLY A 1 14 ? 3.935 -3.528 -5.717 1.00 97.42 14 A 1 ATOM 97 C C . GLY A 1 14 ? 5.380 -3.956 -5.563 1.00 97.80 14 A 1 ATOM 98 O O . GLY A 1 14 ? 6.064 -4.255 -6.544 1.00 97.54 14 A 1 ATOM 99 N N . LEU A 1 15 ? 5.844 -4.002 -4.327 1.00 97.27 15 A 1 ATOM 100 C CA . LEU A 1 15 ? 7.216 -4.418 -4.043 1.00 97.26 15 A 1 ATOM 101 C C . LEU A 1 15 ? 7.413 -5.893 -4.374 1.00 97.53 15 A 1 ATOM 102 O O . LEU A 1 15 ? 8.458 -6.289 -4.893 1.00 96.91 15 A 1 ATOM 103 C CB . LEU A 1 15 ? 7.548 -4.161 -2.571 1.00 96.49 15 A 1 ATOM 104 C CG . LEU A 1 15 ? 9.042 -4.257 -2.251 1.00 91.74 15 A 1 ATOM 105 C CD1 . LEU A 1 15 ? 9.808 -3.120 -2.906 1.00 89.76 15 A 1 ATOM 106 C CD2 . LEU A 1 15 ? 9.265 -4.233 -0.743 1.00 89.61 15 A 1 ATOM 107 N N . ALA A 1 16 ? 6.413 -6.703 -4.058 1.00 97.18 16 A 1 ATOM 108 C CA . ALA A 1 16 ? 6.473 -8.137 -4.336 1.00 96.89 16 A 1 ATOM 109 C C . ALA A 1 16 ? 6.413 -8.413 -5.833 1.00 97.21 16 A 1 ATOM 110 O O . ALA A 1 16 ? 6.986 -9.395 -6.312 1.00 96.31 16 A 1 ATOM 111 C CB . ALA A 1 16 ? 5.327 -8.852 -3.625 1.00 95.83 16 A 1 ATOM 112 N N . ALA A 1 17 ? 5.719 -7.559 -6.571 1.00 96.95 17 A 1 ATOM 113 C CA . ALA A 1 17 ? 5.578 -7.713 -8.018 1.00 96.79 17 A 1 ATOM 114 C C . ALA A 1 17 ? 6.840 -7.292 -8.762 1.00 97.11 17 A 1 ATOM 115 O O . ALA A 1 17 ? 7.030 -7.661 -9.923 1.00 95.94 17 A 1 ATOM 116 C CB . ALA A 1 17 ? 4.386 -6.899 -8.515 1.00 95.65 17 A 1 ATOM 117 N N . ALA A 1 18 ? 7.701 -6.520 -8.097 1.00 95.01 18 A 1 ATOM 118 C CA . ALA A 1 18 ? 8.923 -6.038 -8.726 1.00 93.62 18 A 1 ATOM 119 C C . ALA A 1 18 ? 9.889 -7.189 -8.997 1.00 92.66 18 A 1 ATOM 120 O O . ALA A 1 18 ? 10.059 -8.058 -8.129 1.00 89.61 18 A 1 ATOM 121 C CB . ALA A 1 18 ? 9.586 -4.968 -7.864 1.00 90.41 18 A 1 ATOM 122 O OXT . ALA A 1 18 ? 10.477 -7.222 -10.066 1.00 83.50 18 A 1 #