# 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_spkb22151 # _entry.id spkb22151 # 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" "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 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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[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 ARG 2 1 n ILE 3 1 n ALA 4 1 n VAL 5 1 n ILE 6 1 n CYS 7 1 n PHE 8 1 n CYS 9 1 n LEU 10 1 n LEU 11 1 n GLY 12 1 n ILE 13 1 n ALA 14 1 n SER 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 @ 2025-07-09 23:04:11)" _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 93.90 _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 84.31 1 1 A ARG 2 2 87.02 1 2 A ILE 3 2 94.68 1 3 A ALA 4 2 97.88 1 4 A VAL 5 2 97.53 1 5 A ILE 6 2 96.35 1 6 A CYS 7 2 95.81 1 7 A PHE 8 2 95.23 1 8 A CYS 9 2 96.19 1 9 A LEU 10 2 96.09 1 10 A LEU 11 2 95.35 1 11 A GLY 12 2 97.30 1 12 A ILE 13 2 94.23 1 13 A ALA 14 2 96.71 1 14 A SER 15 2 93.74 1 15 A ALA 16 2 90.95 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 ILE . 3 A 3 A 4 1 n ALA . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n CYS . 7 A 7 A 8 1 n PHE . 8 A 8 A 9 1 n CYS . 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 ILE . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n SER . 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 ? -13.805 1.540 -0.690 1.00 90.35 1 A 1 ATOM 2 C CA . MET A 1 1 ? -12.408 1.861 -1.046 1.00 90.59 1 A 1 ATOM 3 C C . MET A 1 1 ? -11.425 1.253 -0.054 1.00 92.26 1 A 1 ATOM 4 O O . MET A 1 1 ? -11.514 1.519 1.135 1.00 87.72 1 A 1 ATOM 5 C CB . MET A 1 1 ? -12.226 3.371 -1.050 1.00 86.17 1 A 1 ATOM 6 C CG . MET A 1 1 ? -12.578 3.989 -2.385 1.00 81.94 1 A 1 ATOM 7 S SD . MET A 1 1 ? -12.094 5.705 -2.452 1.00 78.46 1 A 1 ATOM 8 C CE . MET A 1 1 ? -13.247 6.326 -3.664 1.00 67.03 1 A 1 ATOM 9 N N . ARG A 1 2 ? -10.530 0.436 -0.547 1.00 93.53 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -9.516 -0.199 0.292 1.00 95.31 2 A 1 ATOM 11 C C . ARG A 1 2 ? -8.119 -0.032 -0.308 1.00 96.32 2 A 1 ATOM 12 O O . ARG A 1 2 ? -7.179 -0.702 0.111 1.00 94.95 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -9.818 -1.687 0.449 1.00 93.42 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -10.928 -1.950 1.437 1.00 88.39 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -12.266 -1.993 0.722 1.00 86.77 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -12.993 -3.212 1.014 1.00 81.49 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -14.275 -3.378 0.774 1.00 80.02 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -14.980 -2.414 0.227 1.00 73.16 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -14.859 -4.521 1.071 1.00 73.88 2 A 1 ATOM 20 N N . ILE A 1 3 ? -7.981 0.843 -1.279 1.00 95.97 3 A 1 ATOM 21 C CA . ILE A 1 3 ? -6.690 1.076 -1.927 1.00 96.56 3 A 1 ATOM 22 C C . ILE A 1 3 ? -5.725 1.777 -0.977 1.00 97.11 3 A 1 ATOM 23 O O . ILE A 1 3 ? -4.519 1.534 -1.005 1.00 96.51 3 A 1 ATOM 24 C CB . ILE A 1 3 ? -6.883 1.907 -3.199 1.00 96.27 3 A 1 ATOM 25 C CG1 . ILE A 1 3 ? -7.802 1.182 -4.174 1.00 93.71 3 A 1 ATOM 26 C CG2 . ILE A 1 3 ? -5.532 2.181 -3.858 1.00 93.07 3 A 1 ATOM 27 C CD1 . ILE A 1 3 ? -9.069 1.941 -4.438 1.00 88.23 3 A 1 ATOM 28 N N . ALA A 1 4 ? -6.269 2.634 -0.139 1.00 97.93 4 A 1 ATOM 29 C CA . ALA A 1 4 ? -5.442 3.362 0.826 1.00 98.04 4 A 1 ATOM 30 C C . ALA A 1 4 ? -4.727 2.398 1.767 1.00 98.10 4 A 1 ATOM 31 O O . ALA A 1 4 ? -3.580 2.624 2.152 1.00 97.58 4 A 1 ATOM 32 C CB . ALA A 1 4 ? -6.316 4.326 1.616 1.00 97.73 4 A 1 ATOM 33 N N . VAL A 1 5 ? -5.411 1.319 2.131 1.00 98.16 5 A 1 ATOM 34 C CA . VAL A 1 5 ? -4.832 0.311 3.026 1.00 98.22 5 A 1 ATOM 35 C C . VAL A 1 5 ? -3.661 -0.390 2.348 1.00 98.24 5 A 1 ATOM 36 O O . VAL A 1 5 ? -2.633 -0.656 2.972 1.00 97.85 5 A 1 ATOM 37 C CB . VAL A 1 5 ? -5.893 -0.717 3.435 1.00 97.93 5 A 1 ATOM 38 C CG1 . VAL A 1 5 ? -5.311 -1.732 4.403 1.00 96.16 5 A 1 ATOM 39 C CG2 . VAL A 1 5 ? -7.087 -0.017 4.057 1.00 96.16 5 A 1 ATOM 40 N N . ILE A 1 6 ? -3.826 -0.691 1.068 1.00 97.86 6 A 1 ATOM 41 C CA . ILE A 1 6 ? -2.775 -1.367 0.308 1.00 97.70 6 A 1 ATOM 42 C C . ILE A 1 6 ? -1.547 -0.472 0.206 1.00 97.80 6 A 1 ATOM 43 O O . ILE A 1 6 ? -0.413 -0.927 0.353 1.00 97.59 6 A 1 ATOM 44 C CB . ILE A 1 6 ? -3.285 -1.731 -1.095 1.00 97.81 6 A 1 ATOM 45 C CG1 . ILE A 1 6 ? -4.565 -2.572 -0.996 1.00 96.13 6 A 1 ATOM 46 C CG2 . ILE A 1 6 ? -2.205 -2.490 -1.868 1.00 95.81 6 A 1 ATOM 47 C CD1 . ILE A 1 6 ? -4.351 -3.890 -0.260 1.00 90.12 6 A 1 ATOM 48 N N . CYS A 1 7 ? -1.780 0.787 -0.059 1.00 97.01 7 A 1 ATOM 49 C CA . CYS A 1 7 ? -0.686 1.750 -0.187 1.00 97.10 7 A 1 ATOM 50 C C . CYS A 1 7 ? 0.055 1.895 1.139 1.00 97.32 7 A 1 ATOM 51 O O . CYS A 1 7 ? 1.283 1.914 1.185 1.00 97.03 7 A 1 ATOM 52 C CB . CYS A 1 7 ? -1.243 3.096 -0.636 1.00 96.83 7 A 1 ATOM 53 S SG . CYS A 1 7 ? -0.072 4.004 -1.659 1.00 89.59 7 A 1 ATOM 54 N N . PHE A 1 8 ? -0.706 1.993 2.214 1.00 97.22 8 A 1 ATOM 55 C CA . PHE A 1 8 ? -0.121 2.128 3.547 1.00 97.09 8 A 1 ATOM 56 C C . PHE A 1 8 ? 0.676 0.882 3.912 1.00 97.60 8 A 1 ATOM 57 O O . PHE A 1 8 ? 1.778 0.976 4.455 1.00 97.05 8 A 1 ATOM 58 C CB . PHE A 1 8 ? -1.235 2.357 4.562 1.00 96.80 8 A 1 ATOM 59 C CG . PHE A 1 8 ? -0.737 3.052 5.802 1.00 95.58 8 A 1 ATOM 60 C CD1 . PHE A 1 8 ? -0.161 2.330 6.838 1.00 93.77 8 A 1 ATOM 61 C CD2 . PHE A 1 8 ? -0.847 4.432 5.922 1.00 94.04 8 A 1 ATOM 62 C CE1 . PHE A 1 8 ? 0.307 2.972 7.974 1.00 93.08 8 A 1 ATOM 63 C CE2 . PHE A 1 8 ? -0.385 5.079 7.064 1.00 92.28 8 A 1 ATOM 64 C CZ . PHE A 1 8 ? 0.195 4.350 8.089 1.00 93.06 8 A 1 ATOM 65 N N . CYS A 1 9 ? 0.119 -0.281 3.602 1.00 96.97 9 A 1 ATOM 66 C CA . CYS A 1 9 ? 0.793 -1.547 3.887 1.00 97.08 9 A 1 ATOM 67 C C . CYS A 1 9 ? 2.081 -1.659 3.078 1.00 97.56 9 A 1 ATOM 68 O O . CYS A 1 9 ? 3.111 -2.086 3.592 1.00 96.92 9 A 1 ATOM 69 C CB . CYS A 1 9 ? -0.139 -2.712 3.565 1.00 96.49 9 A 1 ATOM 70 S SG . CYS A 1 9 ? -0.997 -3.310 5.037 1.00 92.13 9 A 1 ATOM 71 N N . LEU A 1 10 ? 2.002 -1.269 1.812 1.00 97.36 10 A 1 ATOM 72 C CA . LEU A 1 10 ? 3.167 -1.328 0.935 1.00 97.51 10 A 1 ATOM 73 C C . LEU A 1 10 ? 4.270 -0.409 1.439 1.00 97.89 10 A 1 ATOM 74 O O . LEU A 1 10 ? 5.446 -0.770 1.412 1.00 97.59 10 A 1 ATOM 75 C CB . LEU A 1 10 ? 2.759 -0.924 -0.480 1.00 97.37 10 A 1 ATOM 76 C CG . LEU A 1 10 ? 2.263 -2.096 -1.318 1.00 95.28 10 A 1 ATOM 77 C CD1 . LEU A 1 10 ? 1.598 -1.584 -2.588 1.00 93.02 10 A 1 ATOM 78 C CD2 . LEU A 1 10 ? 3.423 -3.015 -1.675 1.00 92.70 10 A 1 ATOM 79 N N . LEU A 1 11 ? 3.892 0.765 1.896 1.00 98.11 11 A 1 ATOM 80 C CA . LEU A 1 11 ? 4.866 1.724 2.411 1.00 97.87 11 A 1 ATOM 81 C C . LEU A 1 11 ? 5.558 1.174 3.650 1.00 98.02 11 A 1 ATOM 82 O O . LEU A 1 11 ? 6.770 1.322 3.809 1.00 97.28 11 A 1 ATOM 83 C CB . LEU A 1 11 ? 4.157 3.035 2.741 1.00 97.38 11 A 1 ATOM 84 C CG . LEU A 1 11 ? 3.977 3.936 1.521 1.00 93.66 11 A 1 ATOM 85 C CD1 . LEU A 1 11 ? 2.938 5.009 1.806 1.00 90.36 11 A 1 ATOM 86 C CD2 . LEU A 1 11 ? 5.307 4.586 1.157 1.00 90.13 11 A 1 ATOM 87 N N . GLY A 1 12 ? 4.785 0.540 4.515 1.00 97.47 12 A 1 ATOM 88 C CA . GLY A 1 12 ? 5.344 -0.041 5.732 1.00 97.28 12 A 1 ATOM 89 C C . GLY A 1 12 ? 6.244 -1.226 5.439 1.00 97.63 12 A 1 ATOM 90 O O . GLY A 1 12 ? 7.334 -1.344 5.993 1.00 96.82 12 A 1 ATOM 91 N N . ILE A 1 13 ? 5.785 -2.110 4.560 1.00 96.87 13 A 1 ATOM 92 C CA . ILE A 1 13 ? 6.559 -3.298 4.195 1.00 96.53 13 A 1 ATOM 93 C C . ILE A 1 13 ? 7.790 -2.921 3.382 1.00 97.04 13 A 1 ATOM 94 O O . ILE A 1 13 ? 8.874 -3.465 3.595 1.00 96.28 13 A 1 ATOM 95 C CB . ILE A 1 13 ? 5.677 -4.274 3.403 1.00 95.69 13 A 1 ATOM 96 C CG1 . ILE A 1 13 ? 4.574 -4.824 4.306 1.00 92.97 13 A 1 ATOM 97 C CG2 . ILE A 1 13 ? 6.526 -5.424 2.859 1.00 92.33 13 A 1 ATOM 98 C CD1 . ILE A 1 13 ? 3.410 -5.385 3.521 1.00 86.10 13 A 1 ATOM 99 N N . ALA A 1 14 ? 7.624 -2.011 2.449 1.00 97.19 14 A 1 ATOM 100 C CA . ALA A 1 14 ? 8.740 -1.569 1.613 1.00 96.94 14 A 1 ATOM 101 C C . ALA A 1 14 ? 9.778 -0.820 2.436 1.00 97.15 14 A 1 ATOM 102 O O . ALA A 1 14 ? 10.951 -0.772 2.073 1.00 96.16 14 A 1 ATOM 103 C CB . ALA A 1 14 ? 8.225 -0.678 0.493 1.00 96.12 14 A 1 ATOM 104 N N . SER A 1 15 ? 9.347 -0.233 3.532 1.00 96.77 15 A 1 ATOM 105 C CA . SER A 1 15 ? 10.237 0.514 4.420 1.00 96.27 15 A 1 ATOM 106 C C . SER A 1 15 ? 10.882 -0.412 5.451 1.00 96.04 15 A 1 ATOM 107 O O . SER A 1 15 ? 10.821 -0.177 6.654 1.00 93.40 15 A 1 ATOM 108 C CB . SER A 1 15 ? 9.463 1.618 5.125 1.00 94.34 15 A 1 ATOM 109 O OG . SER A 1 15 ? 10.342 2.517 5.751 1.00 85.61 15 A 1 ATOM 110 N N . ALA A 1 16 ? 11.522 -1.471 4.970 1.00 95.88 16 A 1 ATOM 111 C CA . ALA A 1 16 ? 12.162 -2.439 5.851 1.00 94.60 16 A 1 ATOM 112 C C . ALA A 1 16 ? 13.450 -2.982 5.231 1.00 93.41 16 A 1 ATOM 113 O O . ALA A 1 16 ? 13.799 -2.582 4.106 1.00 87.66 16 A 1 ATOM 114 C CB . ALA A 1 16 ? 11.182 -3.567 6.161 1.00 91.62 16 A 1 ATOM 115 O OXT . ALA A 1 16 ? 14.121 -3.805 5.879 1.00 82.53 16 A 1 #