# 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_spkb24302 # _entry.id spkb24302 # 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" "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" "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" "C3 H7 N O3" 105.093 SER y SERINE C([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 ILE 2 1 n ALA 3 1 n LYS 4 1 n ALA 5 1 n VAL 6 1 n ALA 7 1 n ALA 8 1 n LEU 9 1 n LEU 10 1 n LEU 11 1 n GLY 12 1 n SER 13 1 n GLY 14 1 n LEU 15 1 n ALA 16 1 n SER 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 @ 2025-07-10 11:07:40)" _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 95.06 _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 91.14 1 1 A ILE 2 2 96.13 1 2 A ALA 3 2 98.60 1 3 A LYS 4 2 94.70 1 4 A ALA 5 2 98.39 1 5 A VAL 6 2 97.60 1 6 A ALA 7 2 97.98 1 7 A ALA 8 2 97.30 1 8 A LEU 9 2 96.42 1 9 A LEU 10 2 96.79 1 10 A LEU 11 2 96.49 1 11 A GLY 12 2 97.35 1 12 A SER 13 2 95.38 1 13 A GLY 14 2 96.18 1 14 A LEU 15 2 92.41 1 15 A ALA 16 2 93.64 1 16 A SER 17 2 90.64 1 17 A ALA 18 2 86.95 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 ILE . 2 A 2 A 3 1 n ALA . 3 A 3 A 4 1 n LYS . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n GLY . 12 A 12 A 13 1 n SER . 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 SER . 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 ? -11.448 0.534 9.385 1.00 95.16 1 A 1 ATOM 2 C CA . MET A 1 1 ? -10.480 -0.176 8.530 1.00 95.79 1 A 1 ATOM 3 C C . MET A 1 1 ? -10.087 0.672 7.320 1.00 96.33 1 A 1 ATOM 4 O O . MET A 1 1 ? -9.638 0.163 6.299 1.00 94.72 1 A 1 ATOM 5 C CB . MET A 1 1 ? -11.088 -1.498 8.063 1.00 92.84 1 A 1 ATOM 6 C CG . MET A 1 1 ? -11.194 -2.490 9.208 1.00 88.58 1 A 1 ATOM 7 S SD . MET A 1 1 ? -12.059 -3.978 8.709 1.00 87.42 1 A 1 ATOM 8 C CE . MET A 1 1 ? -12.033 -4.875 10.250 1.00 78.30 1 A 1 ATOM 9 N N . ILE A 1 2 ? -10.263 1.958 7.468 1.00 97.12 2 A 1 ATOM 10 C CA . ILE A 1 2 ? -9.913 2.885 6.388 1.00 97.79 2 A 1 ATOM 11 C C . ILE A 1 2 ? -8.407 3.137 6.371 1.00 98.18 2 A 1 ATOM 12 O O . ILE A 1 2 ? -7.805 3.360 5.319 1.00 97.95 2 A 1 ATOM 13 C CB . ILE A 1 2 ? -10.671 4.208 6.576 1.00 97.31 2 A 1 ATOM 14 C CG1 . ILE A 1 2 ? -12.157 3.960 6.841 1.00 94.94 2 A 1 ATOM 15 C CG2 . ILE A 1 2 ? -10.508 5.080 5.322 1.00 94.01 2 A 1 ATOM 16 C CD1 . ILE A 1 2 ? -12.808 5.130 7.549 1.00 91.76 2 A 1 ATOM 17 N N . ALA A 1 3 ? -7.798 3.084 7.547 1.00 98.68 3 A 1 ATOM 18 C CA . ALA A 1 3 ? -6.359 3.314 7.673 1.00 98.70 3 A 1 ATOM 19 C C . ALA A 1 3 ? -5.558 2.193 7.013 1.00 98.68 3 A 1 ATOM 20 O O . ALA A 1 3 ? -4.389 2.375 6.674 1.00 98.37 3 A 1 ATOM 21 C CB . ALA A 1 3 ? -5.988 3.430 9.147 1.00 98.56 3 A 1 ATOM 22 N N . LYS A 1 4 ? -6.199 1.052 6.833 1.00 98.63 4 A 1 ATOM 23 C CA . LYS A 1 4 ? -5.535 -0.098 6.213 1.00 98.48 4 A 1 ATOM 24 C C . LYS A 1 4 ? -5.113 0.243 4.788 1.00 98.32 4 A 1 ATOM 25 O O . LYS A 1 4 ? -4.003 -0.068 4.365 1.00 97.96 4 A 1 ATOM 26 C CB . LYS A 1 4 ? -6.488 -1.299 6.228 1.00 98.28 4 A 1 ATOM 27 C CG . LYS A 1 4 ? -5.886 -2.516 5.541 1.00 95.10 4 A 1 ATOM 28 C CD . LYS A 1 4 ? -4.679 -3.048 6.302 1.00 92.23 4 A 1 ATOM 29 C CE . LYS A 1 4 ? -3.729 -3.767 5.371 1.00 89.91 4 A 1 ATOM 30 N NZ . LYS A 1 4 ? -2.362 -3.810 5.960 1.00 83.37 4 A 1 ATOM 31 N N . ALA A 1 5 ? -6.000 0.880 4.053 1.00 98.54 5 A 1 ATOM 32 C CA . ALA A 1 5 ? -5.707 1.273 2.675 1.00 98.52 5 A 1 ATOM 33 C C . ALA A 1 5 ? -4.622 2.348 2.640 1.00 98.52 5 A 1 ATOM 34 O O . ALA A 1 5 ? -3.743 2.332 1.777 1.00 98.02 5 A 1 ATOM 35 C CB . ALA A 1 5 ? -6.981 1.780 2.005 1.00 98.35 5 A 1 ATOM 36 N N . VAL A 1 6 ? -4.687 3.260 3.584 1.00 98.43 6 A 1 ATOM 37 C CA . VAL A 1 6 ? -3.704 4.343 3.676 1.00 98.30 6 A 1 ATOM 38 C C . VAL A 1 6 ? -2.331 3.789 4.042 1.00 98.13 6 A 1 ATOM 39 O O . VAL A 1 6 ? -1.313 4.188 3.470 1.00 97.66 6 A 1 ATOM 40 C CB . VAL A 1 6 ? -4.149 5.383 4.719 1.00 98.01 6 A 1 ATOM 41 C CG1 . VAL A 1 6 ? -3.160 6.539 4.783 1.00 96.28 6 A 1 ATOM 42 C CG2 . VAL A 1 6 ? -5.542 5.903 4.380 1.00 96.38 6 A 1 ATOM 43 N N . ALA A 1 7 ? -2.317 2.870 4.988 1.00 98.34 7 A 1 ATOM 44 C CA . ALA A 1 7 ? -1.064 2.259 5.430 1.00 98.14 7 A 1 ATOM 45 C C . ALA A 1 7 ? -0.411 1.481 4.292 1.00 98.04 7 A 1 ATOM 46 O O . ALA A 1 7 ? 0.802 1.550 4.093 1.00 97.52 7 A 1 ATOM 47 C CB . ALA A 1 7 ? -1.334 1.337 6.611 1.00 97.88 7 A 1 ATOM 48 N N . ALA A 1 8 ? -1.218 0.746 3.550 1.00 97.77 8 A 1 ATOM 49 C CA . ALA A 1 8 ? -0.716 -0.034 2.421 1.00 97.36 8 A 1 ATOM 50 C C . ALA A 1 8 ? -0.186 0.887 1.327 1.00 97.57 8 A 1 ATOM 51 O O . ALA A 1 8 ? 0.810 0.583 0.674 1.00 96.92 8 A 1 ATOM 52 C CB . ALA A 1 8 ? -1.831 -0.919 1.877 1.00 96.89 8 A 1 ATOM 53 N N . LEU A 1 9 ? -0.859 1.999 1.137 1.00 97.89 9 A 1 ATOM 54 C CA . LEU A 1 9 ? -0.451 2.974 0.127 1.00 97.79 9 A 1 ATOM 55 C C . LEU A 1 9 ? 0.904 3.581 0.482 1.00 98.20 9 A 1 ATOM 56 O O . LEU A 1 9 ? 1.762 3.755 -0.383 1.00 97.99 9 A 1 ATOM 57 C CB . LEU A 1 9 ? -1.508 4.077 0.027 1.00 97.46 9 A 1 ATOM 58 C CG . LEU A 1 9 ? -1.476 4.823 -1.303 1.00 94.97 9 A 1 ATOM 59 C CD1 . LEU A 1 9 ? -2.188 4.014 -2.376 1.00 93.37 9 A 1 ATOM 60 C CD2 . LEU A 1 9 ? -2.120 6.190 -1.156 1.00 93.71 9 A 1 ATOM 61 N N . LEU A 1 10 ? 1.085 3.890 1.758 1.00 97.60 10 A 1 ATOM 62 C CA . LEU A 1 10 ? 2.339 4.479 2.228 1.00 97.46 10 A 1 ATOM 63 C C . LEU A 1 10 ? 3.511 3.533 1.995 1.00 97.87 10 A 1 ATOM 64 O O . LEU A 1 10 ? 4.542 3.928 1.446 1.00 97.67 10 A 1 ATOM 65 C CB . LEU A 1 10 ? 2.214 4.804 3.718 1.00 97.25 10 A 1 ATOM 66 C CG . LEU A 1 10 ? 1.468 6.111 3.992 1.00 96.35 10 A 1 ATOM 67 C CD1 . LEU A 1 10 ? 0.855 6.093 5.384 1.00 95.12 10 A 1 ATOM 68 C CD2 . LEU A 1 10 ? 2.420 7.293 3.867 1.00 95.03 10 A 1 ATOM 69 N N . LEU A 1 11 ? 3.335 2.285 2.404 1.00 97.84 11 A 1 ATOM 70 C CA . LEU A 1 11 ? 4.390 1.287 2.238 1.00 97.82 11 A 1 ATOM 71 C C . LEU A 1 11 ? 4.594 0.950 0.769 1.00 98.03 11 A 1 ATOM 72 O O . LEU A 1 11 ? 5.728 0.818 0.306 1.00 97.54 11 A 1 ATOM 73 C CB . LEU A 1 11 ? 4.024 0.033 3.029 1.00 97.53 11 A 1 ATOM 74 C CG . LEU A 1 11 ? 4.272 0.187 4.533 1.00 95.90 11 A 1 ATOM 75 C CD1 . LEU A 1 11 ? 3.384 -0.763 5.316 1.00 93.86 11 A 1 ATOM 76 C CD2 . LEU A 1 11 ? 5.740 -0.088 4.844 1.00 93.39 11 A 1 ATOM 77 N N . GLY A 1 12 ? 3.500 0.812 0.049 1.00 97.40 12 A 1 ATOM 78 C CA . GLY A 1 12 ? 3.575 0.499 -1.375 1.00 97.19 12 A 1 ATOM 79 C C . GLY A 1 12 ? 4.267 1.591 -2.159 1.00 97.66 12 A 1 ATOM 80 O O . GLY A 1 12 ? 5.060 1.317 -3.061 1.00 97.15 12 A 1 ATOM 81 N N . SER A 1 13 ? 3.986 2.829 -1.810 1.00 97.27 13 A 1 ATOM 82 C CA . SER A 1 13 ? 4.600 3.975 -2.479 1.00 97.07 13 A 1 ATOM 83 C C . SER A 1 13 ? 6.106 3.992 -2.247 1.00 97.50 13 A 1 ATOM 84 O O . SER A 1 13 ? 6.878 4.331 -3.141 1.00 95.90 13 A 1 ATOM 85 C CB . SER A 1 13 ? 3.982 5.274 -1.967 1.00 95.64 13 A 1 ATOM 86 O OG . SER A 1 13 ? 2.778 5.545 -2.648 1.00 88.89 13 A 1 ATOM 87 N N . GLY A 1 14 ? 6.516 3.619 -1.044 1.00 95.87 14 A 1 ATOM 88 C CA . GLY A 1 14 ? 7.935 3.568 -0.713 1.00 95.83 14 A 1 ATOM 89 C C . GLY A 1 14 ? 8.662 2.503 -1.507 1.00 96.83 14 A 1 ATOM 90 O O . GLY A 1 14 ? 9.826 2.671 -1.868 1.00 96.20 14 A 1 ATOM 91 N N . LEU A 1 15 ? 7.971 1.408 -1.802 1.00 96.47 15 A 1 ATOM 92 C CA . LEU A 1 15 ? 8.561 0.314 -2.575 1.00 96.06 15 A 1 ATOM 93 C C . LEU A 1 15 ? 8.851 0.764 -4.000 1.00 96.37 15 A 1 ATOM 94 O O . LEU A 1 15 ? 9.857 0.383 -4.599 1.00 94.57 15 A 1 ATOM 95 C CB . LEU A 1 15 ? 7.609 -0.887 -2.576 1.00 95.00 15 A 1 ATOM 96 C CG . LEU A 1 15 ? 8.287 -2.204 -2.214 1.00 90.30 15 A 1 ATOM 97 C CD1 . LEU A 1 15 ? 9.435 -2.508 -3.161 1.00 85.88 15 A 1 ATOM 98 C CD2 . LEU A 1 15 ? 8.772 -2.161 -0.776 1.00 84.61 15 A 1 ATOM 99 N N . ALA A 1 16 ? 7.968 1.571 -4.548 1.00 94.92 16 A 1 ATOM 100 C CA . ALA A 1 16 ? 8.133 2.089 -5.906 1.00 93.83 16 A 1 ATOM 101 C C . ALA A 1 16 ? 9.230 3.146 -5.967 1.00 94.89 16 A 1 ATOM 102 O O . ALA A 1 16 ? 9.675 3.527 -7.050 1.00 93.12 16 A 1 ATOM 103 C CB . ALA A 1 16 ? 6.812 2.667 -6.393 1.00 91.45 16 A 1 ATOM 104 N N . SER A 1 17 ? 9.665 3.620 -4.815 1.00 94.14 17 A 1 ATOM 105 C CA . SER A 1 17 ? 10.711 4.635 -4.734 1.00 93.10 17 A 1 ATOM 106 C C . SER A 1 17 ? 12.027 4.095 -5.287 1.00 93.23 17 A 1 ATOM 107 O O . SER A 1 17 ? 12.438 2.987 -4.968 1.00 90.13 17 A 1 ATOM 108 C CB . SER A 1 17 ? 10.901 5.078 -3.286 1.00 90.85 17 A 1 ATOM 109 O OG . SER A 1 17 ? 11.049 6.477 -3.207 1.00 82.39 17 A 1 ATOM 110 N N . ALA A 1 18 ? 12.692 4.891 -6.124 1.00 92.34 18 A 1 ATOM 111 C CA . ALA A 1 18 ? 13.949 4.478 -6.731 1.00 90.35 18 A 1 ATOM 112 C C . ALA A 1 18 ? 15.136 4.872 -5.857 1.00 89.50 18 A 1 ATOM 113 O O . ALA A 1 18 ? 15.021 5.837 -5.085 1.00 84.90 18 A 1 ATOM 114 C CB . ALA A 1 18 ? 14.083 5.103 -8.116 1.00 85.74 18 A 1 ATOM 115 O OXT . ALA A 1 18 ? 16.200 4.225 -5.978 1.00 78.85 18 A 1 #