# 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_spkb23373 # _entry.id spkb23373 # 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" "C6 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])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" # _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 ARG 2 1 n MET 3 1 n ARG 4 1 n ILE 5 1 n THR 6 1 n ALA 7 1 n ILE 8 1 n LEU 9 1 n ALA 10 1 n ALA 11 1 n GLY 12 1 n LEU 13 1 n LEU 14 1 n ALA 15 1 n GLY 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 @ 2025-07-07 20:27:24)" _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 95.79 _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 91.37 1 1 A ARG 2 2 91.00 1 2 A MET 3 2 95.38 1 3 A ARG 4 2 93.12 1 4 A ILE 5 2 97.33 1 5 A THR 6 2 97.44 1 6 A ALA 7 2 98.66 1 7 A ILE 8 2 97.53 1 8 A LEU 9 2 97.36 1 9 A ALA 10 2 98.43 1 10 A ALA 11 2 98.59 1 11 A GLY 12 2 98.56 1 12 A LEU 13 2 97.29 1 13 A LEU 14 2 97.26 1 14 A ALA 15 2 97.99 1 15 A GLY 16 2 92.49 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 ARG . 2 A 2 A 3 1 n MET . 3 A 3 A 4 1 n ARG . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n THR . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n GLY . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n GLY . 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 ? -2.802 -4.768 10.420 1.00 95.16 1 A 1 ATOM 2 C CA . MET A 1 1 ? -1.621 -4.363 9.632 1.00 96.03 1 A 1 ATOM 3 C C . MET A 1 1 ? -1.642 -2.855 9.422 1.00 96.92 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.608 -2.180 9.782 1.00 95.68 1 A 1 ATOM 5 C CB . MET A 1 1 ? -1.613 -5.098 8.281 1.00 93.17 1 A 1 ATOM 6 C CG . MET A 1 1 ? -0.316 -4.965 7.531 1.00 88.41 1 A 1 ATOM 7 S SD . MET A 1 1 ? -0.254 -5.997 6.056 1.00 87.82 1 A 1 ATOM 8 C CE . MET A 1 1 ? -0.132 -7.608 6.801 1.00 77.75 1 A 1 ATOM 9 N N . ARG A 1 2 ? -0.576 -2.304 8.862 1.00 97.29 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -0.494 -0.860 8.644 1.00 98.06 2 A 1 ATOM 11 C C . ARG A 1 2 ? -1.421 -0.450 7.496 1.00 98.47 2 A 1 ATOM 12 O O . ARG A 1 2 ? -1.089 -0.643 6.328 1.00 97.96 2 A 1 ATOM 13 C CB . ARG A 1 2 ? 0.934 -0.454 8.308 1.00 97.37 2 A 1 ATOM 14 C CG . ARG A 1 2 ? 1.958 -0.891 9.350 1.00 93.74 2 A 1 ATOM 15 C CD . ARG A 1 2 ? 1.659 -0.316 10.718 1.00 91.56 2 A 1 ATOM 16 N NE . ARG A 1 2 ? 2.686 -0.697 11.688 1.00 86.40 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? 2.509 -0.708 13.000 1.00 84.97 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? 1.348 -0.382 13.521 1.00 77.66 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? 3.504 -1.056 13.790 1.00 77.56 2 A 1 ATOM 20 N N . MET A 1 3 ? -2.567 0.124 7.840 1.00 98.28 3 A 1 ATOM 21 C CA . MET A 1 3 ? -3.547 0.571 6.844 1.00 98.41 3 A 1 ATOM 22 C C . MET A 1 3 ? -2.956 1.642 5.931 1.00 98.58 3 A 1 ATOM 23 O O . MET A 1 3 ? -3.265 1.697 4.740 1.00 98.14 3 A 1 ATOM 24 C CB . MET A 1 3 ? -4.794 1.117 7.545 1.00 98.01 3 A 1 ATOM 25 C CG . MET A 1 3 ? -5.622 0.025 8.195 1.00 95.52 3 A 1 ATOM 26 S SD . MET A 1 3 ? -6.400 -1.070 6.994 1.00 92.40 3 A 1 ATOM 27 C CE . MET A 1 3 ? -7.537 0.058 6.210 1.00 83.68 3 A 1 ATOM 28 N N . ARG A 1 4 ? -2.099 2.491 6.499 1.00 98.58 4 A 1 ATOM 29 C CA . ARG A 1 4 ? -1.476 3.577 5.744 1.00 98.66 4 A 1 ATOM 30 C C . ARG A 1 4 ? -0.552 3.032 4.659 1.00 98.76 4 A 1 ATOM 31 O O . ARG A 1 4 ? -0.619 3.453 3.504 1.00 98.57 4 A 1 ATOM 32 C CB . ARG A 1 4 ? -0.703 4.492 6.693 1.00 98.44 4 A 1 ATOM 33 C CG . ARG A 1 4 ? -1.618 5.136 7.730 1.00 95.92 4 A 1 ATOM 34 C CD . ARG A 1 4 ? -0.835 5.970 8.720 1.00 93.64 4 A 1 ATOM 35 N NE . ARG A 1 4 ? -1.718 6.533 9.750 1.00 89.11 4 A 1 ATOM 36 C CZ . ARG A 1 4 ? -1.296 7.266 10.775 1.00 87.87 4 A 1 ATOM 37 N NH1 . ARG A 1 4 ? -0.020 7.543 10.926 1.00 82.80 4 A 1 ATOM 38 N NH2 . ARG A 1 4 ? -2.170 7.725 11.658 1.00 81.99 4 A 1 ATOM 39 N N . ILE A 1 5 ? 0.304 2.084 5.031 1.00 98.71 5 A 1 ATOM 40 C CA . ILE A 1 5 ? 1.238 1.479 4.087 1.00 98.71 5 A 1 ATOM 41 C C . ILE A 1 5 ? 0.484 0.627 3.075 1.00 98.75 5 A 1 ATOM 42 O O . ILE A 1 5 ? 0.746 0.676 1.869 1.00 98.61 5 A 1 ATOM 43 C CB . ILE A 1 5 ? 2.275 0.621 4.829 1.00 98.57 5 A 1 ATOM 44 C CG1 . ILE A 1 5 ? 3.029 1.467 5.867 1.00 96.63 5 A 1 ATOM 45 C CG2 . ILE A 1 5 ? 3.246 -0.000 3.834 1.00 96.38 5 A 1 ATOM 46 C CD1 . ILE A 1 5 ? 3.742 2.661 5.260 1.00 92.25 5 A 1 ATOM 47 N N . THR A 1 6 ? -0.461 -0.160 3.576 1.00 98.74 6 A 1 ATOM 48 C CA . THR A 1 6 ? -1.255 -1.041 2.726 1.00 98.68 6 A 1 ATOM 49 C C . THR A 1 6 ? -2.054 -0.239 1.704 1.00 98.72 6 A 1 ATOM 50 O O . THR A 1 6 ? -2.184 -0.652 0.550 1.00 98.58 6 A 1 ATOM 51 C CB . THR A 1 6 ? -2.216 -1.883 3.570 1.00 98.43 6 A 1 ATOM 52 O OG1 . THR A 1 6 ? -1.476 -2.620 4.536 1.00 95.27 6 A 1 ATOM 53 C CG2 . THR A 1 6 ? -2.988 -2.855 2.697 1.00 93.68 6 A 1 ATOM 54 N N . ALA A 1 7 ? -2.590 0.900 2.122 1.00 98.71 7 A 1 ATOM 55 C CA . ALA A 1 7 ? -3.382 1.751 1.239 1.00 98.70 7 A 1 ATOM 56 C C . ALA A 1 7 ? -2.556 2.230 0.050 1.00 98.74 7 A 1 ATOM 57 O O . ALA A 1 7 ? -3.035 2.238 -1.087 1.00 98.58 7 A 1 ATOM 58 C CB . ALA A 1 7 ? -3.924 2.943 2.016 1.00 98.55 7 A 1 ATOM 59 N N . ILE A 1 8 ? -1.320 2.615 0.312 1.00 98.62 8 A 1 ATOM 60 C CA . ILE A 1 8 ? -0.427 3.095 -0.740 1.00 98.57 8 A 1 ATOM 61 C C . ILE A 1 8 ? -0.114 1.969 -1.721 1.00 98.60 8 A 1 ATOM 62 O O . ILE A 1 8 ? -0.183 2.147 -2.941 1.00 98.41 8 A 1 ATOM 63 C CB . ILE A 1 8 ? 0.874 3.652 -0.137 1.00 98.48 8 A 1 ATOM 64 C CG1 . ILE A 1 8 ? 0.564 4.867 0.742 1.00 97.30 8 A 1 ATOM 65 C CG2 . ILE A 1 8 ? 1.856 4.024 -1.245 1.00 96.94 8 A 1 ATOM 66 C CD1 . ILE A 1 8 ? 1.759 5.338 1.555 1.00 93.32 8 A 1 ATOM 67 N N . LEU A 1 9 ? 0.221 0.803 -1.178 1.00 98.66 9 A 1 ATOM 68 C CA . LEU A 1 9 ? 0.550 -0.350 -2.009 1.00 98.59 9 A 1 ATOM 69 C C . LEU A 1 9 ? -0.670 -0.807 -2.799 1.00 98.66 9 A 1 ATOM 70 O O . LEU A 1 9 ? -0.559 -1.187 -3.968 1.00 98.57 9 A 1 ATOM 71 C CB . LEU A 1 9 ? 1.060 -1.491 -1.130 1.00 98.42 9 A 1 ATOM 72 C CG . LEU A 1 9 ? 2.371 -1.180 -0.413 1.00 96.56 9 A 1 ATOM 73 C CD1 . LEU A 1 9 ? 2.737 -2.314 0.530 1.00 94.67 9 A 1 ATOM 74 C CD2 . LEU A 1 9 ? 3.489 -0.950 -1.417 1.00 94.74 9 A 1 ATOM 75 N N . ALA A 1 10 ? -1.836 -0.766 -2.158 1.00 98.55 10 A 1 ATOM 76 C CA . ALA A 1 10 ? -3.083 -1.163 -2.801 1.00 98.48 10 A 1 ATOM 77 C C . ALA A 1 10 ? -3.401 -0.251 -3.976 1.00 98.59 10 A 1 ATOM 78 O O . ALA A 1 10 ? -3.875 -0.711 -5.016 1.00 98.36 10 A 1 ATOM 79 C CB . ALA A 1 10 ? -4.228 -1.129 -1.793 1.00 98.17 10 A 1 ATOM 80 N N . ALA A 1 11 ? -3.142 1.038 -3.819 1.00 98.70 11 A 1 ATOM 81 C CA . ALA A 1 11 ? -3.394 2.002 -4.884 1.00 98.66 11 A 1 ATOM 82 C C . ALA A 1 11 ? -2.571 1.662 -6.120 1.00 98.73 11 A 1 ATOM 83 O O . ALA A 1 11 ? -3.075 1.703 -7.243 1.00 98.45 11 A 1 ATOM 84 C CB . ALA A 1 11 ? -3.065 3.410 -4.402 1.00 98.40 11 A 1 ATOM 85 N N . GLY A 1 12 ? -1.306 1.321 -5.912 1.00 98.57 12 A 1 ATOM 86 C CA . GLY A 1 12 ? -0.433 0.948 -7.021 1.00 98.51 12 A 1 ATOM 87 C C . GLY A 1 12 ? -0.878 -0.345 -7.673 1.00 98.65 12 A 1 ATOM 88 O O . GLY A 1 12 ? -0.848 -0.482 -8.898 1.00 98.50 12 A 1 ATOM 89 N N . LEU A 1 13 ? -1.315 -1.301 -6.853 1.00 98.59 13 A 1 ATOM 90 C CA . LEU A 1 13 ? -1.785 -2.593 -7.343 1.00 98.57 13 A 1 ATOM 91 C C . LEU A 1 13 ? -3.043 -2.413 -8.186 1.00 98.67 13 A 1 ATOM 92 O O . LEU A 1 13 ? -3.177 -3.014 -9.257 1.00 98.40 13 A 1 ATOM 93 C CB . LEU A 1 13 ? -2.045 -3.529 -6.158 1.00 98.34 13 A 1 ATOM 94 C CG . LEU A 1 13 ? -2.341 -4.977 -6.549 1.00 96.88 13 A 1 ATOM 95 C CD1 . LEU A 1 13 ? -1.963 -5.907 -5.403 1.00 94.86 13 A 1 ATOM 96 C CD2 . LEU A 1 13 ? -3.802 -5.179 -6.898 1.00 94.02 13 A 1 ATOM 97 N N . LEU A 1 14 ? -3.980 -1.593 -7.709 1.00 98.64 14 A 1 ATOM 98 C CA . LEU A 1 14 ? -5.224 -1.337 -8.429 1.00 98.57 14 A 1 ATOM 99 C C . LEU A 1 14 ? -4.953 -0.618 -9.738 1.00 98.60 14 A 1 ATOM 100 O O . LEU A 1 14 ? -5.653 -0.834 -10.731 1.00 98.21 14 A 1 ATOM 101 C CB . LEU A 1 14 ? -6.164 -0.502 -7.559 1.00 98.27 14 A 1 ATOM 102 C CG . LEU A 1 14 ? -6.694 -1.259 -6.338 1.00 96.81 14 A 1 ATOM 103 C CD1 . LEU A 1 14 ? -7.474 -0.320 -5.434 1.00 94.69 14 A 1 ATOM 104 C CD2 . LEU A 1 14 ? -7.573 -2.423 -6.771 1.00 94.33 14 A 1 ATOM 105 N N . ALA A 1 15 ? -3.934 0.238 -9.756 1.00 98.46 15 A 1 ATOM 106 C CA . ALA A 1 15 ? -3.550 0.962 -10.968 1.00 98.27 15 A 1 ATOM 107 C C . ALA A 1 15 ? -3.101 -0.016 -12.046 1.00 98.27 15 A 1 ATOM 108 O O . ALA A 1 15 ? -3.323 0.224 -13.235 1.00 97.24 15 A 1 ATOM 109 C CB . ALA A 1 15 ? -2.437 1.955 -10.655 1.00 97.69 15 A 1 ATOM 110 N N . GLY A 1 16 ? -2.480 -1.139 -11.602 1.00 96.86 16 A 1 ATOM 111 C CA . GLY A 1 16 ? -2.034 -2.181 -12.520 1.00 94.82 16 A 1 ATOM 112 C C . GLY A 1 16 ? -0.900 -1.739 -13.426 1.00 93.03 16 A 1 ATOM 113 O O . GLY A 1 16 ? -0.897 -2.131 -14.604 1.00 85.64 16 A 1 ATOM 114 O OXT . GLY A 1 16 ? 0.027 -1.057 -12.958 1.00 92.12 16 A 1 #