# 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_spkb26999 # _entry.id spkb26999 # 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" "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" "C6 H15 N2 O2" 147.195 LYS y LYSINE C(CC[NH3+])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 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 LYS 2 1 n VAL 3 1 n ALA 4 1 n VAL 5 1 n LEU 6 1 n PHE 7 1 n LEU 8 1 n CYS 9 1 n GLY 10 1 n VAL 11 1 n ALA 12 1 n LEU 13 1 n ALA 14 1 n ALA 15 1 n ALA 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 @ 2025-07-12 13:25:44)" _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 94.50 _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 86.28 1 1 A LYS 2 2 87.02 1 2 A VAL 3 2 95.97 1 3 A ALA 4 2 97.64 1 4 A VAL 5 2 97.02 1 5 A LEU 6 2 95.23 1 6 A PHE 7 2 95.26 1 7 A LEU 8 2 95.46 1 8 A CYS 9 2 96.68 1 9 A GLY 10 2 97.55 1 10 A VAL 11 2 96.85 1 11 A ALA 12 2 97.92 1 12 A LEU 13 2 94.38 1 13 A ALA 14 2 97.51 1 14 A ALA 15 2 96.67 1 15 A ALA 16 2 91.79 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 LYS . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n ALA . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n GLY . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n ALA . 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 ? 3.801 8.211 11.379 1.00 91.94 1 A 1 ATOM 2 C CA . MET A 1 1 ? 4.225 7.471 10.168 1.00 92.69 1 A 1 ATOM 3 C C . MET A 1 1 ? 3.074 6.613 9.647 1.00 93.81 1 A 1 ATOM 4 O O . MET A 1 1 ? 2.715 5.623 10.269 1.00 90.12 1 A 1 ATOM 5 C CB . MET A 1 1 ? 5.402 6.559 10.497 1.00 89.00 1 A 1 ATOM 6 C CG . MET A 1 1 ? 6.561 7.317 11.113 1.00 84.04 1 A 1 ATOM 7 S SD . MET A 1 1 ? 7.662 6.216 11.993 1.00 79.82 1 A 1 ATOM 8 C CE . MET A 1 1 ? 8.688 7.401 12.837 1.00 68.81 1 A 1 ATOM 9 N N . LYS A 1 2 ? 2.498 7.014 8.533 1.00 92.93 2 A 1 ATOM 10 C CA . LYS A 1 2 ? 1.389 6.263 7.937 1.00 94.22 2 A 1 ATOM 11 C C . LYS A 1 2 ? 1.626 6.012 6.446 1.00 95.31 2 A 1 ATOM 12 O O . LYS A 1 2 ? 0.891 5.255 5.821 1.00 95.08 2 A 1 ATOM 13 C CB . LYS A 1 2 ? 0.084 7.034 8.140 1.00 92.17 2 A 1 ATOM 14 C CG . LYS A 1 2 ? 0.032 8.332 7.358 1.00 85.43 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -1.403 8.782 7.183 1.00 82.61 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -1.575 9.572 5.904 1.00 75.84 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -1.152 10.982 6.079 1.00 69.57 2 A 1 ATOM 18 N N . VAL A 1 3 ? 2.632 6.648 5.890 1.00 96.77 3 A 1 ATOM 19 C CA . VAL A 1 3 ? 2.959 6.477 4.470 1.00 97.35 3 A 1 ATOM 20 C C . VAL A 1 3 ? 3.286 5.017 4.165 1.00 97.72 3 A 1 ATOM 21 O O . VAL A 1 3 ? 2.747 4.426 3.227 1.00 97.20 3 A 1 ATOM 22 C CB . VAL A 1 3 ? 4.146 7.371 4.074 1.00 96.50 3 A 1 ATOM 23 C CG1 . VAL A 1 3 ? 4.484 7.180 2.604 1.00 93.15 3 A 1 ATOM 24 C CG2 . VAL A 1 3 ? 3.814 8.831 4.353 1.00 93.10 3 A 1 ATOM 25 N N . ALA A 1 4 ? 4.167 4.456 4.964 1.00 97.43 4 A 1 ATOM 26 C CA . ALA A 1 4 ? 4.564 3.058 4.777 1.00 97.75 4 A 1 ATOM 27 C C . ALA A 1 4 ? 3.376 2.125 4.996 1.00 98.01 4 A 1 ATOM 28 O O . ALA A 1 4 ? 3.188 1.149 4.270 1.00 97.56 4 A 1 ATOM 29 C CB . ALA A 1 4 ? 5.690 2.715 5.743 1.00 97.46 4 A 1 ATOM 30 N N . VAL A 1 5 ? 2.578 2.436 5.987 1.00 97.66 5 A 1 ATOM 31 C CA . VAL A 1 5 ? 1.396 1.628 6.308 1.00 97.69 5 A 1 ATOM 32 C C . VAL A 1 5 ? 0.408 1.660 5.148 1.00 97.91 5 A 1 ATOM 33 O O . VAL A 1 5 ? -0.135 0.629 4.745 1.00 97.66 5 A 1 ATOM 34 C CB . VAL A 1 5 ? 0.714 2.147 7.582 1.00 97.31 5 A 1 ATOM 35 C CG1 . VAL A 1 5 ? -0.508 1.299 7.908 1.00 95.49 5 A 1 ATOM 36 C CG2 . VAL A 1 5 ? 1.695 2.127 8.745 1.00 95.42 5 A 1 ATOM 37 N N . LEU A 1 6 ? 0.173 2.848 4.619 1.00 97.39 6 A 1 ATOM 38 C CA . LEU A 1 6 ? -0.754 3.007 3.497 1.00 97.59 6 A 1 ATOM 39 C C . LEU A 1 6 ? -0.237 2.279 2.262 1.00 97.93 6 A 1 ATOM 40 O O . LEU A 1 6 ? -1.006 1.678 1.510 1.00 97.94 6 A 1 ATOM 41 C CB . LEU A 1 6 ? -0.930 4.494 3.190 1.00 97.62 6 A 1 ATOM 42 C CG . LEU A 1 6 ? -1.956 5.171 4.099 1.00 92.78 6 A 1 ATOM 43 C CD1 . LEU A 1 6 ? -1.831 6.685 3.989 1.00 89.81 6 A 1 ATOM 44 C CD2 . LEU A 1 6 ? -3.365 4.739 3.718 1.00 90.77 6 A 1 ATOM 45 N N . PHE A 1 7 ? 1.056 2.350 2.057 1.00 96.99 7 A 1 ATOM 46 C CA . PHE A 1 7 ? 1.687 1.681 0.918 1.00 96.86 7 A 1 ATOM 47 C C . PHE A 1 7 ? 1.445 0.179 0.989 1.00 97.46 7 A 1 ATOM 48 O O . PHE A 1 7 ? 1.004 -0.441 0.019 1.00 97.31 7 A 1 ATOM 49 C CB . PHE A 1 7 ? 3.187 1.968 0.933 1.00 96.85 7 A 1 ATOM 50 C CG . PHE A 1 7 ? 3.717 2.289 -0.444 1.00 95.19 7 A 1 ATOM 51 C CD1 . PHE A 1 7 ? 3.959 1.280 -1.356 1.00 93.39 7 A 1 ATOM 52 C CD2 . PHE A 1 7 ? 3.961 3.605 -0.811 1.00 93.78 7 A 1 ATOM 53 C CE1 . PHE A 1 7 ? 4.442 1.574 -2.626 1.00 93.17 7 A 1 ATOM 54 C CE2 . PHE A 1 7 ? 4.446 3.906 -2.079 1.00 93.07 7 A 1 ATOM 55 C CZ . PHE A 1 7 ? 4.688 2.891 -2.988 1.00 93.75 7 A 1 ATOM 56 N N . LEU A 1 8 ? 1.714 -0.384 2.144 1.00 97.48 8 A 1 ATOM 57 C CA . LEU A 1 8 ? 1.532 -1.821 2.354 1.00 97.55 8 A 1 ATOM 58 C C . LEU A 1 8 ? 0.053 -2.195 2.289 1.00 97.94 8 A 1 ATOM 59 O O . LEU A 1 8 ? -0.324 -3.193 1.677 1.00 97.77 8 A 1 ATOM 60 C CB . LEU A 1 8 ? 2.124 -2.218 3.716 1.00 97.43 8 A 1 ATOM 61 C CG . LEU A 1 8 ? 3.545 -2.778 3.642 1.00 92.88 8 A 1 ATOM 62 C CD1 . LEU A 1 8 ? 3.514 -4.187 3.070 1.00 90.89 8 A 1 ATOM 63 C CD2 . LEU A 1 8 ? 4.433 -1.894 2.790 1.00 91.74 8 A 1 ATOM 64 N N . CYS A 1 9 ? -0.779 -1.381 2.916 1.00 97.44 9 A 1 ATOM 65 C CA . CYS A 1 9 ? -2.221 -1.635 2.944 1.00 97.48 9 A 1 ATOM 66 C C . CYS A 1 9 ? -2.811 -1.574 1.533 1.00 97.81 9 A 1 ATOM 67 O O . CYS A 1 9 ? -3.608 -2.421 1.139 1.00 97.18 9 A 1 ATOM 68 C CB . CYS A 1 9 ? -2.898 -0.603 3.846 1.00 96.83 9 A 1 ATOM 69 S SG . CYS A 1 9 ? -4.351 -1.285 4.670 1.00 93.36 9 A 1 ATOM 70 N N . GLY A 1 10 ? -2.420 -0.551 0.787 1.00 97.09 10 A 1 ATOM 71 C CA . GLY A 1 10 ? -2.917 -0.398 -0.580 1.00 97.36 10 A 1 ATOM 72 C C . GLY A 1 10 ? -2.484 -1.543 -1.473 1.00 97.94 10 A 1 ATOM 73 O O . GLY A 1 10 ? -3.273 -2.074 -2.256 1.00 97.83 10 A 1 ATOM 74 N N . VAL A 1 11 ? -1.233 -1.926 -1.359 1.00 97.70 11 A 1 ATOM 75 C CA . VAL A 1 11 ? -0.693 -3.031 -2.157 1.00 97.73 11 A 1 ATOM 76 C C . VAL A 1 11 ? -1.420 -4.329 -1.827 1.00 98.08 11 A 1 ATOM 77 O O . VAL A 1 11 ? -1.751 -5.114 -2.717 1.00 97.74 11 A 1 ATOM 78 C CB . VAL A 1 11 ? 0.811 -3.196 -1.901 1.00 97.06 11 A 1 ATOM 79 C CG1 . VAL A 1 11 ? 1.342 -4.434 -2.615 1.00 94.70 11 A 1 ATOM 80 C CG2 . VAL A 1 11 ? 1.556 -1.959 -2.384 1.00 94.93 11 A 1 ATOM 81 N N . ALA A 1 12 ? -1.666 -4.546 -0.551 1.00 97.94 12 A 1 ATOM 82 C CA . ALA A 1 12 ? -2.349 -5.760 -0.106 1.00 97.99 12 A 1 ATOM 83 C C . ALA A 1 12 ? -3.758 -5.829 -0.689 1.00 98.28 12 A 1 ATOM 84 O O . ALA A 1 12 ? -4.215 -6.890 -1.113 1.00 97.80 12 A 1 ATOM 85 C CB . ALA A 1 12 ? -2.409 -5.782 1.416 1.00 97.58 12 A 1 ATOM 86 N N . LEU A 1 13 ? -4.445 -4.698 -0.718 1.00 97.20 13 A 1 ATOM 87 C CA . LEU A 1 13 ? -5.804 -4.642 -1.257 1.00 97.23 13 A 1 ATOM 88 C C . LEU A 1 13 ? -5.801 -4.934 -2.751 1.00 97.82 13 A 1 ATOM 89 O O . LEU A 1 13 ? -6.683 -5.629 -3.261 1.00 97.46 13 A 1 ATOM 90 C CB . LEU A 1 13 ? -6.396 -3.257 -0.995 1.00 96.73 13 A 1 ATOM 91 C CG . LEU A 1 13 ? -7.002 -3.135 0.400 1.00 91.48 13 A 1 ATOM 92 C CD1 . LEU A 1 13 ? -7.133 -1.670 0.791 1.00 88.26 13 A 1 ATOM 93 C CD2 . LEU A 1 13 ? -8.364 -3.812 0.433 1.00 88.89 13 A 1 ATOM 94 N N . ALA A 1 14 ? -4.831 -4.395 -3.447 1.00 97.82 14 A 1 ATOM 95 C CA . ALA A 1 14 ? -4.722 -4.609 -4.888 1.00 97.73 14 A 1 ATOM 96 C C . ALA A 1 14 ? -4.398 -6.068 -5.195 1.00 97.98 14 A 1 ATOM 97 O O . ALA A 1 14 ? -4.830 -6.605 -6.216 1.00 97.12 14 A 1 ATOM 98 C CB . ALA A 1 14 ? -3.640 -3.699 -5.458 1.00 96.92 14 A 1 ATOM 99 N N . ALA A 1 15 ? -3.637 -6.695 -4.323 1.00 97.20 15 A 1 ATOM 100 C CA . ALA A 1 15 ? -3.245 -8.093 -4.504 1.00 96.91 15 A 1 ATOM 101 C C . ALA A 1 15 ? -4.431 -9.030 -4.324 1.00 97.29 15 A 1 ATOM 102 O O . ALA A 1 15 ? -4.452 -10.131 -4.874 1.00 96.20 15 A 1 ATOM 103 C CB . ALA A 1 15 ? -2.147 -8.452 -3.511 1.00 95.74 15 A 1 ATOM 104 N N . ALA A 1 16 ? -5.428 -8.606 -3.554 1.00 96.15 16 A 1 ATOM 105 C CA . ALA A 1 16 ? -6.603 -9.425 -3.289 1.00 94.95 16 A 1 ATOM 106 C C . ALA A 1 16 ? -7.300 -9.842 -4.585 1.00 94.11 16 A 1 ATOM 107 O O . ALA A 1 16 ? -7.294 -9.061 -5.549 1.00 89.95 16 A 1 ATOM 108 C CB . ALA A 1 16 ? -7.571 -8.666 -2.388 1.00 91.97 16 A 1 ATOM 109 O OXT . ALA A 1 16 ? -7.859 -10.953 -4.630 1.00 83.61 16 A 1 #