# 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_spkb18472 # _entry.id spkb18472 # 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 "C6 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])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" "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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)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 THR 2 1 n PRO 3 1 n ILE 4 1 n LEU 5 1 n ARG 6 1 n LEU 7 1 n LEU 8 1 n LEU 9 1 n LEU 10 1 n SER 11 1 n SER 12 1 n LEU 13 1 n LEU 14 1 n SER 15 1 n CYS 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 @ 2025-07-08 02:56:32)" _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 94.41 _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 85.75 1 1 A THR 2 2 92.60 1 2 A PRO 3 2 96.83 1 3 A ILE 4 2 95.06 1 4 A LEU 5 2 95.49 1 5 A ARG 6 2 91.33 1 6 A LEU 7 2 96.19 1 7 A LEU 8 2 96.74 1 8 A LEU 9 2 95.78 1 9 A LEU 10 2 95.72 1 10 A SER 11 2 97.21 1 11 A SER 12 2 97.38 1 12 A LEU 13 2 96.18 1 13 A LEU 14 2 95.36 1 14 A SER 15 2 95.34 1 15 A CYS 16 2 89.91 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 THR . 2 A 2 A 3 1 n PRO . 3 A 3 A 4 1 n ILE . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n ARG . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n SER . 11 A 11 A 12 1 n SER . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n CYS . 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 ? -13.897 5.308 2.366 1.00 91.50 1 A 1 ATOM 2 C CA . MET A 1 1 ? -12.454 5.104 2.223 1.00 92.68 1 A 1 ATOM 3 C C . MET A 1 1 ? -12.162 3.758 1.584 1.00 93.78 1 A 1 ATOM 4 O O . MET A 1 1 ? -12.998 2.858 1.613 1.00 92.84 1 A 1 ATOM 5 C CB . MET A 1 1 ? -11.750 5.177 3.576 1.00 89.44 1 A 1 ATOM 6 C CG . MET A 1 1 ? -11.866 6.539 4.243 1.00 81.68 1 A 1 ATOM 7 S SD . MET A 1 1 ? -11.059 6.594 5.849 1.00 76.05 1 A 1 ATOM 8 C CE . MET A 1 1 ? -11.314 8.316 6.274 1.00 68.07 1 A 1 ATOM 9 N N . THR A 1 2 ? -10.968 3.618 1.036 1.00 95.14 2 A 1 ATOM 10 C CA . THR A 1 2 ? -10.550 2.361 0.428 1.00 95.91 2 A 1 ATOM 11 C C . THR A 1 2 ? -9.347 1.788 1.180 1.00 96.19 2 A 1 ATOM 12 O O . THR A 1 2 ? -8.268 2.389 1.170 1.00 94.61 2 A 1 ATOM 13 C CB . THR A 1 2 ? -10.184 2.566 -1.044 1.00 93.93 2 A 1 ATOM 14 O OG1 . THR A 1 2 ? -9.274 3.651 -1.185 1.00 86.95 2 A 1 ATOM 15 C CG2 . THR A 1 2 ? -11.422 2.853 -1.871 1.00 85.47 2 A 1 ATOM 16 N N . PRO A 1 3 ? -9.527 0.652 1.841 1.00 97.38 3 A 1 ATOM 17 C CA . PRO A 1 3 ? -8.446 0.018 2.606 1.00 97.64 3 A 1 ATOM 18 C C . PRO A 1 3 ? -7.351 -0.567 1.713 1.00 98.04 3 A 1 ATOM 19 O O . PRO A 1 3 ? -6.269 -0.903 2.194 1.00 97.38 3 A 1 ATOM 20 C CB . PRO A 1 3 ? -9.164 -1.087 3.390 1.00 96.46 3 A 1 ATOM 21 C CG . PRO A 1 3 ? -10.352 -1.413 2.547 1.00 94.59 3 A 1 ATOM 22 C CD . PRO A 1 3 ? -10.764 -0.114 1.897 1.00 96.35 3 A 1 ATOM 23 N N . ILE A 1 4 ? -7.647 -0.674 0.422 1.00 97.01 4 A 1 ATOM 24 C CA . ILE A 1 4 ? -6.698 -1.218 -0.546 1.00 97.31 4 A 1 ATOM 25 C C . ILE A 1 4 ? -5.440 -0.361 -0.612 1.00 97.72 4 A 1 ATOM 26 O O . ILE A 1 4 ? -4.319 -0.872 -0.654 1.00 97.12 4 A 1 ATOM 27 C CB . ILE A 1 4 ? -7.334 -1.322 -1.945 1.00 96.81 4 A 1 ATOM 28 C CG1 . ILE A 1 4 ? -8.650 -2.111 -1.895 1.00 94.12 4 A 1 ATOM 29 C CG2 . ILE A 1 4 ? -6.356 -1.967 -2.923 1.00 92.61 4 A 1 ATOM 30 C CD1 . ILE A 1 4 ? -8.484 -3.525 -1.350 1.00 87.77 4 A 1 ATOM 31 N N . LEU A 1 5 ? -5.632 0.954 -0.608 1.00 97.71 5 A 1 ATOM 32 C CA . LEU A 1 5 ? -4.510 1.882 -0.649 1.00 97.74 5 A 1 ATOM 33 C C . LEU A 1 5 ? -3.632 1.734 0.586 1.00 97.88 5 A 1 ATOM 34 O O . LEU A 1 5 ? -2.408 1.835 0.504 1.00 97.55 5 A 1 ATOM 35 C CB . LEU A 1 5 ? -5.011 3.325 -0.758 1.00 97.64 5 A 1 ATOM 36 C CG . LEU A 1 5 ? -5.702 3.673 -2.070 1.00 94.92 5 A 1 ATOM 37 C CD1 . LEU A 1 5 ? -6.240 5.094 -2.018 1.00 90.41 5 A 1 ATOM 38 C CD2 . LEU A 1 5 ? -4.747 3.522 -3.242 1.00 90.04 5 A 1 ATOM 39 N N . ARG A 1 6 ? -4.276 1.485 1.724 1.00 97.82 6 A 1 ATOM 40 C CA . ARG A 1 6 ? -3.550 1.295 2.978 1.00 97.91 6 A 1 ATOM 41 C C . ARG A 1 6 ? -2.693 0.043 2.915 1.00 98.19 6 A 1 ATOM 42 O O . ARG A 1 6 ? -1.561 0.040 3.395 1.00 97.85 6 A 1 ATOM 43 C CB . ARG A 1 6 ? -4.531 1.227 4.154 1.00 97.59 6 A 1 ATOM 44 C CG . ARG A 1 6 ? -3.848 1.163 5.513 1.00 92.83 6 A 1 ATOM 45 C CD . ARG A 1 6 ? -2.999 2.392 5.775 1.00 90.52 6 A 1 ATOM 46 N NE . ARG A 1 6 ? -2.311 2.330 7.068 1.00 87.66 6 A 1 ATOM 47 C CZ . ARG A 1 6 ? -1.496 3.274 7.522 1.00 84.72 6 A 1 ATOM 48 N NH1 . ARG A 1 6 ? -1.257 4.363 6.807 1.00 78.89 6 A 1 ATOM 49 N NH2 . ARG A 1 6 ? -0.915 3.130 8.698 1.00 80.67 6 A 1 ATOM 50 N N . LEU A 1 7 ? -3.238 -1.000 2.317 1.00 97.89 7 A 1 ATOM 51 C CA . LEU A 1 7 ? -2.504 -2.249 2.153 1.00 98.06 7 A 1 ATOM 52 C C . LEU A 1 7 ? -1.279 -2.041 1.269 1.00 98.26 7 A 1 ATOM 53 O O . LEU A 1 7 ? -0.191 -2.537 1.574 1.00 98.10 7 A 1 ATOM 54 C CB . LEU A 1 7 ? -3.409 -3.327 1.545 1.00 97.99 7 A 1 ATOM 55 C CG . LEU A 1 7 ? -4.548 -3.796 2.448 1.00 94.73 7 A 1 ATOM 56 C CD1 . LEU A 1 7 ? -5.463 -4.740 1.684 1.00 91.58 7 A 1 ATOM 57 C CD2 . LEU A 1 7 ? -4.009 -4.481 3.696 1.00 92.91 7 A 1 ATOM 58 N N . LEU A 1 8 ? -1.458 -1.290 0.192 1.00 98.26 8 A 1 ATOM 59 C CA . LEU A 1 8 ? -0.362 -0.992 -0.716 1.00 98.18 8 A 1 ATOM 60 C C . LEU A 1 8 ? 0.681 -0.116 -0.037 1.00 98.25 8 A 1 ATOM 61 O O . LEU A 1 8 ? 1.884 -0.305 -0.234 1.00 97.99 8 A 1 ATOM 62 C CB . LEU A 1 8 ? -0.890 -0.300 -1.978 1.00 98.15 8 A 1 ATOM 63 C CG . LEU A 1 8 ? -1.781 -1.173 -2.862 1.00 96.13 8 A 1 ATOM 64 C CD1 . LEU A 1 8 ? -2.378 -0.339 -3.991 1.00 92.95 8 A 1 ATOM 65 C CD2 . LEU A 1 8 ? -0.995 -2.342 -3.435 1.00 94.00 8 A 1 ATOM 66 N N . LEU A 1 9 ? 0.213 0.831 0.756 1.00 98.11 9 A 1 ATOM 67 C CA . LEU A 1 9 ? 1.096 1.725 1.489 1.00 98.00 9 A 1 ATOM 68 C C . LEU A 1 9 ? 1.940 0.947 2.489 1.00 97.95 9 A 1 ATOM 69 O O . LEU A 1 9 ? 3.156 1.140 2.570 1.00 97.67 9 A 1 ATOM 70 C CB . LEU A 1 9 ? 0.277 2.802 2.208 1.00 97.94 9 A 1 ATOM 71 C CG . LEU A 1 9 ? 1.107 3.880 2.915 1.00 93.92 9 A 1 ATOM 72 C CD1 . LEU A 1 9 ? 1.840 4.750 1.899 1.00 90.52 9 A 1 ATOM 73 C CD2 . LEU A 1 9 ? 0.222 4.741 3.795 1.00 92.13 9 A 1 ATOM 74 N N . LEU A 1 10 ? 1.287 0.073 3.237 1.00 98.23 10 A 1 ATOM 75 C CA . LEU A 1 10 ? 1.969 -0.745 4.235 1.00 98.06 10 A 1 ATOM 76 C C . LEU A 1 10 ? 2.948 -1.699 3.560 1.00 98.09 10 A 1 ATOM 77 O O . LEU A 1 10 ? 4.075 -1.882 4.018 1.00 97.72 10 A 1 ATOM 78 C CB . LEU A 1 10 ? 0.942 -1.522 5.074 1.00 97.81 10 A 1 ATOM 79 C CG . LEU A 1 10 ? 1.233 -1.586 6.576 1.00 93.99 10 A 1 ATOM 80 C CD1 . LEU A 1 10 ? 2.580 -2.216 6.860 1.00 90.29 10 A 1 ATOM 81 C CD2 . LEU A 1 10 ? 1.160 -0.185 7.182 1.00 91.57 10 A 1 ATOM 82 N N . SER A 1 11 ? 2.515 -2.291 2.464 1.00 98.33 11 A 1 ATOM 83 C CA . SER A 1 11 ? 3.365 -3.193 1.689 1.00 98.19 11 A 1 ATOM 84 C C . SER A 1 11 ? 4.571 -2.450 1.123 1.00 98.29 11 A 1 ATOM 85 O O . SER A 1 11 ? 5.679 -2.984 1.088 1.00 97.73 11 A 1 ATOM 86 C CB . SER A 1 11 ? 2.567 -3.834 0.557 1.00 97.66 11 A 1 ATOM 87 O OG . SER A 1 11 ? 1.518 -4.631 1.073 1.00 93.04 11 A 1 ATOM 88 N N . SER A 1 12 ? 4.350 -1.217 0.700 1.00 98.32 12 A 1 ATOM 89 C CA . SER A 1 12 ? 5.423 -0.378 0.179 1.00 98.28 12 A 1 ATOM 90 C C . SER A 1 12 ? 6.434 -0.059 1.272 1.00 98.40 12 A 1 ATOM 91 O O . SER A 1 12 ? 7.641 -0.037 1.025 1.00 97.70 12 A 1 ATOM 92 C CB . SER A 1 12 ? 4.856 0.915 -0.401 1.00 97.83 12 A 1 ATOM 93 O OG . SER A 1 12 ? 5.871 1.675 -1.009 1.00 93.72 12 A 1 ATOM 94 N N . LEU A 1 13 ? 5.937 0.160 2.479 1.00 98.19 13 A 1 ATOM 95 C CA . LEU A 1 13 ? 6.787 0.417 3.631 1.00 98.02 13 A 1 ATOM 96 C C . LEU A 1 13 ? 7.681 -0.782 3.915 1.00 98.08 13 A 1 ATOM 97 O O . LEU A 1 13 ? 8.873 -0.630 4.192 1.00 97.30 13 A 1 ATOM 98 C CB . LEU A 1 13 ? 5.927 0.738 4.858 1.00 97.73 13 A 1 ATOM 99 C CG . LEU A 1 13 ? 6.717 1.151 6.102 1.00 95.77 13 A 1 ATOM 100 C CD1 . LEU A 1 13 ? 7.408 2.488 5.881 1.00 92.08 13 A 1 ATOM 101 C CD2 . LEU A 1 13 ? 5.798 1.220 7.309 1.00 92.27 13 A 1 ATOM 102 N N . LEU A 1 14 ? 7.105 -1.970 3.838 1.00 97.96 14 A 1 ATOM 103 C CA . LEU A 1 14 ? 7.849 -3.208 4.033 1.00 97.75 14 A 1 ATOM 104 C C . LEU A 1 14 ? 8.851 -3.428 2.910 1.00 97.92 14 A 1 ATOM 105 O O . LEU A 1 14 ? 9.912 -4.023 3.122 1.00 97.30 14 A 1 ATOM 106 C CB . LEU A 1 14 ? 6.886 -4.394 4.114 1.00 97.27 14 A 1 ATOM 107 C CG . LEU A 1 14 ? 5.935 -4.366 5.311 1.00 94.63 14 A 1 ATOM 108 C CD1 . LEU A 1 14 ? 4.923 -5.494 5.200 1.00 89.96 14 A 1 ATOM 109 C CD2 . LEU A 1 14 ? 6.705 -4.466 6.620 1.00 90.12 14 A 1 ATOM 110 N N . SER A 1 15 ? 8.505 -2.942 1.727 1.00 97.71 15 A 1 ATOM 111 C CA . SER A 1 15 ? 9.373 -3.042 0.560 1.00 97.53 15 A 1 ATOM 112 C C . SER A 1 15 ? 10.404 -1.913 0.546 1.00 97.48 15 A 1 ATOM 113 O O . SER A 1 15 ? 10.470 -1.130 -0.397 1.00 95.37 15 A 1 ATOM 114 C CB . SER A 1 15 ? 8.545 -3.026 -0.725 1.00 95.89 15 A 1 ATOM 115 O OG . SER A 1 15 ? 7.614 -4.086 -0.741 1.00 88.04 15 A 1 ATOM 116 N N . CYS A 1 16 ? 11.192 -1.850 1.620 1.00 95.74 16 A 1 ATOM 117 C CA . CYS A 1 16 ? 12.224 -0.834 1.771 1.00 94.64 16 A 1 ATOM 118 C C . CYS A 1 16 ? 11.642 0.575 1.674 1.00 94.31 16 A 1 ATOM 119 O O . CYS A 1 16 ? 11.920 1.284 0.695 1.00 91.36 16 A 1 ATOM 120 C CB . CYS A 1 16 ? 13.339 -1.023 0.738 1.00 90.72 16 A 1 ATOM 121 S SG . CYS A 1 16 ? 14.806 -0.055 1.087 1.00 83.14 16 A 1 ATOM 122 O OXT . CYS A 1 16 ? 10.884 0.958 2.630 1.00 79.47 16 A 1 #