# 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_spkb22204 # _entry.id spkb22204 # 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" "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 LEU 2 1 n PRO 3 1 n THR 4 1 n LEU 5 1 n THR 6 1 n ALA 7 1 n LEU 8 1 n LEU 9 1 n CYS 10 1 n LEU 11 1 n GLY 12 1 n LEU 13 1 n CYS 14 1 n LEU 15 1 n SER 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 @ 2025-07-03 16:04:44)" _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 92.13 _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 84.19 1 1 A LEU 2 2 83.82 1 2 A PRO 3 2 91.50 1 3 A THR 4 2 91.82 1 4 A LEU 5 2 93.40 1 5 A THR 6 2 94.09 1 6 A ALA 7 2 96.67 1 7 A LEU 8 2 93.94 1 8 A LEU 9 2 94.46 1 9 A CYS 10 2 95.15 1 10 A LEU 11 2 94.42 1 11 A GLY 12 2 96.20 1 12 A LEU 13 2 94.68 1 13 A CYS 14 2 94.73 1 14 A LEU 15 2 92.80 1 15 A SER 16 2 86.88 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 LEU . 2 A 2 A 3 1 n PRO . 3 A 3 A 4 1 n THR . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n THR . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n CYS . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n GLY . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n CYS . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n SER . 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 ? -2.139 9.356 10.449 1.00 89.90 1 A 1 ATOM 2 C CA . MET A 1 1 ? -0.850 9.676 9.807 1.00 90.04 1 A 1 ATOM 3 C C . MET A 1 1 ? -0.163 8.414 9.273 1.00 91.60 1 A 1 ATOM 4 O O . MET A 1 1 ? 0.475 8.451 8.225 1.00 89.72 1 A 1 ATOM 5 C CB . MET A 1 1 ? 0.070 10.390 10.807 1.00 86.14 1 A 1 ATOM 6 C CG . MET A 1 1 ? -0.467 11.769 11.197 1.00 81.41 1 A 1 ATOM 7 S SD . MET A 1 1 ? 0.437 12.481 12.583 1.00 76.81 1 A 1 ATOM 8 C CE . MET A 1 1 ? -0.434 14.033 12.760 1.00 67.93 1 A 1 ATOM 9 N N . LEU A 1 2 ? -0.317 7.304 9.958 1.00 86.56 2 A 1 ATOM 10 C CA . LEU A 1 2 ? 0.229 6.001 9.553 1.00 89.49 2 A 1 ATOM 11 C C . LEU A 1 2 ? -0.619 5.262 8.515 1.00 92.91 2 A 1 ATOM 12 O O . LEU A 1 2 ? -0.066 4.485 7.734 1.00 90.73 2 A 1 ATOM 13 C CB . LEU A 1 2 ? 0.422 5.126 10.795 1.00 85.41 2 A 1 ATOM 14 C CG . LEU A 1 2 ? 1.878 4.835 11.117 1.00 78.27 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? 2.011 4.437 12.585 1.00 74.90 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? 2.417 3.730 10.231 1.00 72.30 2 A 1 ATOM 17 N N . PRO A 1 3 ? -1.945 5.473 8.476 1.00 92.47 3 A 1 ATOM 18 C CA . PRO A 1 3 ? -2.811 4.706 7.566 1.00 93.93 3 A 1 ATOM 19 C C . PRO A 1 3 ? -2.465 4.898 6.094 1.00 95.47 3 A 1 ATOM 20 O O . PRO A 1 3 ? -2.752 4.025 5.278 1.00 93.82 3 A 1 ATOM 21 C CB . PRO A 1 3 ? -4.226 5.210 7.877 1.00 90.51 3 A 1 ATOM 22 C CG . PRO A 1 3 ? -4.027 6.555 8.483 1.00 85.39 3 A 1 ATOM 23 C CD . PRO A 1 3 ? -2.725 6.432 9.241 1.00 88.89 3 A 1 ATOM 24 N N . THR A 1 4 ? -1.836 5.997 5.744 1.00 93.23 4 A 1 ATOM 25 C CA . THR A 1 4 ? -1.459 6.284 4.362 1.00 94.22 4 A 1 ATOM 26 C C . THR A 1 4 ? -0.320 5.380 3.899 1.00 94.83 4 A 1 ATOM 27 O O . THR A 1 4 ? -0.415 4.737 2.853 1.00 93.74 4 A 1 ATOM 28 C CB . THR A 1 4 ? -1.051 7.753 4.202 1.00 93.11 4 A 1 ATOM 29 O OG1 . THR A 1 4 ? -1.606 8.548 5.237 1.00 87.32 4 A 1 ATOM 30 C CG2 . THR A 1 4 ? -1.511 8.299 2.867 1.00 86.26 4 A 1 ATOM 31 N N . LEU A 1 5 ? 0.760 5.311 4.679 1.00 95.87 5 A 1 ATOM 32 C CA . LEU A 1 5 ? 1.914 4.472 4.355 1.00 96.08 5 A 1 ATOM 33 C C . LEU A 1 5 ? 1.561 2.991 4.443 1.00 96.64 5 A 1 ATOM 34 O O . LEU A 1 5 ? 1.915 2.212 3.558 1.00 95.98 5 A 1 ATOM 35 C CB . LEU A 1 5 ? 3.084 4.796 5.290 1.00 95.53 5 A 1 ATOM 36 C CG . LEU A 1 5 ? 3.789 6.112 4.972 1.00 92.03 5 A 1 ATOM 37 C CD1 . LEU A 1 5 ? 3.267 7.247 5.832 1.00 88.00 5 A 1 ATOM 38 C CD2 . LEU A 1 5 ? 5.289 5.965 5.173 1.00 87.03 5 A 1 ATOM 39 N N . THR A 1 6 ? 0.846 2.614 5.480 1.00 96.35 6 A 1 ATOM 40 C CA . THR A 1 6 ? 0.423 1.225 5.683 1.00 96.16 6 A 1 ATOM 41 C C . THR A 1 6 ? -0.530 0.779 4.577 1.00 96.60 6 A 1 ATOM 42 O O . THR A 1 6 ? -0.445 -0.358 4.103 1.00 96.03 6 A 1 ATOM 43 C CB . THR A 1 6 ? -0.246 1.063 7.050 1.00 95.18 6 A 1 ATOM 44 O OG1 . THR A 1 6 ? 0.533 1.710 8.045 1.00 89.55 6 A 1 ATOM 45 C CG2 . THR A 1 6 ? -0.381 -0.402 7.430 1.00 88.79 6 A 1 ATOM 46 N N . ALA A 1 7 ? -1.406 1.662 4.142 1.00 96.88 7 A 1 ATOM 47 C CA . ALA A 1 7 ? -2.352 1.369 3.067 1.00 96.75 7 A 1 ATOM 48 C C . ALA A 1 7 ? -1.618 1.092 1.754 1.00 97.18 7 A 1 ATOM 49 O O . ALA A 1 7 ? -2.027 0.220 0.992 1.00 96.30 7 A 1 ATOM 50 C CB . ALA A 1 7 ? -3.324 2.532 2.895 1.00 96.23 7 A 1 ATOM 51 N N . LEU A 1 8 ? -0.525 1.804 1.506 1.00 96.22 8 A 1 ATOM 52 C CA . LEU A 1 8 ? 0.279 1.605 0.303 1.00 96.18 8 A 1 ATOM 53 C C . LEU A 1 8 ? 0.880 0.200 0.274 1.00 96.74 8 A 1 ATOM 54 O O . LEU A 1 8 ? 0.860 -0.463 -0.765 1.00 96.13 8 A 1 ATOM 55 C CB . LEU A 1 8 ? 1.385 2.663 0.241 1.00 95.80 8 A 1 ATOM 56 C CG . LEU A 1 8 ? 1.982 2.850 -1.152 1.00 92.09 8 A 1 ATOM 57 C CD1 . LEU A 1 8 ? 1.064 3.707 -2.018 1.00 89.35 8 A 1 ATOM 58 C CD2 . LEU A 1 8 ? 3.351 3.502 -1.061 1.00 89.01 8 A 1 ATOM 59 N N . LEU A 1 9 ? 1.396 -0.262 1.412 1.00 96.50 9 A 1 ATOM 60 C CA . LEU A 1 9 ? 1.953 -1.609 1.540 1.00 96.31 9 A 1 ATOM 61 C C . LEU A 1 9 ? 0.870 -2.666 1.351 1.00 97.02 9 A 1 ATOM 62 O O . LEU A 1 9 ? 1.080 -3.653 0.645 1.00 96.67 9 A 1 ATOM 63 C CB . LEU A 1 9 ? 2.628 -1.774 2.903 1.00 96.02 9 A 1 ATOM 64 C CG . LEU A 1 9 ? 4.114 -1.418 2.913 1.00 92.72 9 A 1 ATOM 65 C CD1 . LEU A 1 9 ? 4.334 0.081 3.051 1.00 90.02 9 A 1 ATOM 66 C CD2 . LEU A 1 9 ? 4.820 -2.146 4.043 1.00 90.44 9 A 1 ATOM 67 N N . CYS A 1 10 ? -0.286 -2.447 1.963 1.00 96.25 10 A 1 ATOM 68 C CA . CYS A 1 10 ? -1.412 -3.366 1.850 1.00 96.31 10 A 1 ATOM 69 C C . CYS A 1 10 ? -1.902 -3.473 0.407 1.00 96.41 10 A 1 ATOM 70 O O . CYS A 1 10 ? -2.162 -4.569 -0.080 1.00 94.95 10 A 1 ATOM 71 C CB . CYS A 1 10 ? -2.551 -2.908 2.765 1.00 95.38 10 A 1 ATOM 72 S SG . CYS A 1 10 ? -2.320 -3.462 4.469 1.00 91.60 10 A 1 ATOM 73 N N . LEU A 1 11 ? -2.007 -2.338 -0.270 1.00 96.47 11 A 1 ATOM 74 C CA . LEU A 1 11 ? -2.448 -2.300 -1.661 1.00 96.22 11 A 1 ATOM 75 C C . LEU A 1 11 ? -1.445 -2.994 -2.580 1.00 96.79 11 A 1 ATOM 76 O O . LEU A 1 11 ? -1.841 -3.735 -3.481 1.00 96.04 11 A 1 ATOM 77 C CB . LEU A 1 11 ? -2.649 -0.845 -2.096 1.00 95.69 11 A 1 ATOM 78 C CG . LEU A 1 11 ? -3.934 -0.204 -1.569 1.00 92.89 11 A 1 ATOM 79 C CD1 . LEU A 1 11 ? -3.835 1.315 -1.630 1.00 90.79 11 A 1 ATOM 80 C CD2 . LEU A 1 11 ? -5.142 -0.670 -2.374 1.00 90.48 11 A 1 ATOM 81 N N . GLY A 1 12 ? -0.159 -2.774 -2.344 1.00 96.09 12 A 1 ATOM 82 C CA . GLY A 1 12 ? 0.893 -3.417 -3.122 1.00 96.14 12 A 1 ATOM 83 C C . GLY A 1 12 ? 0.864 -4.929 -2.997 1.00 96.75 12 A 1 ATOM 84 O O . GLY A 1 12 ? 0.987 -5.644 -3.992 1.00 95.82 12 A 1 ATOM 85 N N . LEU A 1 13 ? 0.661 -5.428 -1.780 1.00 96.61 13 A 1 ATOM 86 C CA . LEU A 1 13 ? 0.568 -6.864 -1.516 1.00 96.43 13 A 1 ATOM 87 C C . LEU A 1 13 ? -0.716 -7.456 -2.094 1.00 96.95 13 A 1 ATOM 88 O O . LEU A 1 13 ? -0.704 -8.583 -2.589 1.00 95.87 13 A 1 ATOM 89 C CB . LEU A 1 13 ? 0.635 -7.112 -0.006 1.00 95.87 13 A 1 ATOM 90 C CG . LEU A 1 13 ? 2.033 -6.937 0.590 1.00 94.01 13 A 1 ATOM 91 C CD1 . LEU A 1 13 ? 1.943 -6.731 2.092 1.00 91.17 13 A 1 ATOM 92 C CD2 . LEU A 1 13 ? 2.905 -8.153 0.290 1.00 90.56 13 A 1 ATOM 93 N N . CYS A 1 14 ? -1.803 -6.708 -2.050 1.00 96.07 14 A 1 ATOM 94 C CA . CYS A 1 14 ? -3.093 -7.150 -2.577 1.00 95.84 14 A 1 ATOM 95 C C . CYS A 1 14 ? -3.054 -7.286 -4.101 1.00 95.96 14 A 1 ATOM 96 O O . CYS A 1 14 ? -3.617 -8.226 -4.660 1.00 93.75 14 A 1 ATOM 97 C CB . CYS A 1 14 ? -4.187 -6.167 -2.149 1.00 94.27 14 A 1 ATOM 98 S SG . CYS A 1 14 ? -5.836 -6.849 -2.386 1.00 92.52 14 A 1 ATOM 99 N N . LEU A 1 15 ? -2.388 -6.349 -4.758 1.00 95.25 15 A 1 ATOM 100 C CA . LEU A 1 15 ? -2.266 -6.356 -6.215 1.00 95.31 15 A 1 ATOM 101 C C . LEU A 1 15 ? -1.278 -7.414 -6.698 1.00 95.71 15 A 1 ATOM 102 O O . LEU A 1 15 ? -1.456 -7.973 -7.784 1.00 94.11 15 A 1 ATOM 103 C CB . LEU A 1 15 ? -1.833 -4.968 -6.699 1.00 94.18 15 A 1 ATOM 104 C CG . LEU A 1 15 ? -2.936 -3.910 -6.651 1.00 92.33 15 A 1 ATOM 105 C CD1 . LEU A 1 15 ? -2.337 -2.512 -6.686 1.00 88.58 15 A 1 ATOM 106 C CD2 . LEU A 1 15 ? -3.902 -4.082 -7.819 1.00 86.96 15 A 1 ATOM 107 N N . SER A 1 16 ? -0.256 -7.685 -5.909 1.00 93.46 16 A 1 ATOM 108 C CA . SER A 1 16 ? 0.775 -8.671 -6.237 1.00 91.87 16 A 1 ATOM 109 C C . SER A 1 16 ? 0.209 -10.084 -6.224 1.00 89.24 16 A 1 ATOM 110 O O . SER A 1 16 ? 0.430 -10.825 -7.205 1.00 83.28 16 A 1 ATOM 111 C CB . SER A 1 16 ? 1.949 -8.557 -5.266 1.00 87.55 16 A 1 ATOM 112 O OG . SER A 1 16 ? 3.009 -9.385 -5.681 1.00 80.78 16 A 1 ATOM 113 O OXT . SER A 1 16 ? -0.449 -10.447 -5.244 1.00 81.98 16 A 1 #