# 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_spkb33586 # _entry.id spkb33586 # 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 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" "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 LYS 2 1 n VAL 3 1 n PHE 4 1 n VAL 5 1 n ALA 6 1 n ILE 7 1 n CYS 8 1 n VAL 9 1 n LEU 10 1 n ILE 11 1 n GLY 12 1 n LEU 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 @ 2025-07-03 17:54:20)" _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 95.88 _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 91.81 1 1 A LYS 2 2 92.54 1 2 A VAL 3 2 97.77 1 3 A PHE 4 2 96.28 1 4 A VAL 5 2 98.12 1 5 A ALA 6 2 98.57 1 6 A ILE 7 2 96.61 1 7 A CYS 8 2 97.08 1 8 A VAL 9 2 98.02 1 9 A LEU 10 2 96.50 1 10 A ILE 11 2 96.51 1 11 A GLY 12 2 98.14 1 12 A LEU 13 2 95.43 1 13 A ALA 14 2 97.62 1 14 A SER 15 2 94.20 1 15 A ALA 16 2 91.50 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 LYS . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n ALA . 6 A 6 A 7 1 n ILE . 7 A 7 A 8 1 n CYS . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n GLY . 12 A 12 A 13 1 n LEU . 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 ? -4.899 10.615 -0.039 1.00 96.49 1 A 1 ATOM 2 C CA . MET A 1 1 ? -5.344 9.243 -0.365 1.00 97.08 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.468 8.212 0.344 1.00 97.51 1 A 1 ATOM 4 O O . MET A 1 1 ? -3.524 7.684 -0.232 1.00 95.76 1 A 1 ATOM 5 C CB . MET A 1 1 ? -5.253 9.017 -1.870 1.00 94.97 1 A 1 ATOM 6 C CG . MET A 1 1 ? -6.141 9.980 -2.629 1.00 90.23 1 A 1 ATOM 7 S SD . MET A 1 1 ? -5.933 9.807 -4.400 1.00 86.15 1 A 1 ATOM 8 C CE . MET A 1 1 ? -6.635 11.345 -4.957 1.00 76.32 1 A 1 ATOM 9 N N . LYS A 1 2 ? -4.792 7.946 1.583 1.00 97.75 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -4.031 6.977 2.371 1.00 97.98 2 A 1 ATOM 11 C C . LYS A 1 2 ? -4.393 5.547 1.976 1.00 98.20 2 A 1 ATOM 12 O O . LYS A 1 2 ? -3.605 4.626 2.155 1.00 97.71 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -4.317 7.193 3.850 1.00 97.31 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -3.590 8.392 4.421 1.00 92.98 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -3.310 8.217 5.896 1.00 89.40 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -3.073 9.550 6.572 1.00 83.94 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -1.807 10.176 6.104 1.00 77.63 2 A 1 ATOM 18 N N . VAL A 1 3 ? -5.586 5.375 1.452 1.00 98.53 3 A 1 ATOM 19 C CA . VAL A 1 3 ? -6.057 4.053 1.033 1.00 98.60 3 A 1 ATOM 20 C C . VAL A 1 3 ? -5.148 3.479 -0.051 1.00 98.65 3 A 1 ATOM 21 O O . VAL A 1 3 ? -4.776 2.306 -0.019 1.00 98.34 3 A 1 ATOM 22 C CB . VAL A 1 3 ? -7.494 4.130 0.507 1.00 98.29 3 A 1 ATOM 23 C CG1 . VAL A 1 3 ? -8.016 2.736 0.218 1.00 96.11 3 A 1 ATOM 24 C CG2 . VAL A 1 3 ? -8.390 4.832 1.512 1.00 95.86 3 A 1 ATOM 25 N N . PHE A 1 4 ? -4.812 4.325 -1.010 1.00 98.37 4 A 1 ATOM 26 C CA . PHE A 1 4 ? -3.947 3.892 -2.110 1.00 98.44 4 A 1 ATOM 27 C C . PHE A 1 4 ? -2.581 3.489 -1.585 1.00 98.51 4 A 1 ATOM 28 O O . PHE A 1 4 ? -1.993 2.505 -2.028 1.00 98.09 4 A 1 ATOM 29 C CB . PHE A 1 4 ? -3.796 5.027 -3.120 1.00 98.18 4 A 1 ATOM 30 C CG . PHE A 1 4 ? -4.825 4.945 -4.214 1.00 96.96 4 A 1 ATOM 31 C CD1 . PHE A 1 4 ? -6.111 5.401 -4.005 1.00 94.21 4 A 1 ATOM 32 C CD2 . PHE A 1 4 ? -4.489 4.394 -5.442 1.00 94.53 4 A 1 ATOM 33 C CE1 . PHE A 1 4 ? -7.062 5.318 -5.009 1.00 93.99 4 A 1 ATOM 34 C CE2 . PHE A 1 4 ? -5.434 4.310 -6.452 1.00 94.00 4 A 1 ATOM 35 C CZ . PHE A 1 4 ? -6.723 4.771 -6.238 1.00 93.75 4 A 1 ATOM 36 N N . VAL A 1 5 ? -2.089 4.247 -0.635 1.00 98.61 5 A 1 ATOM 37 C CA . VAL A 1 5 ? -0.788 3.960 -0.031 1.00 98.61 5 A 1 ATOM 38 C C . VAL A 1 5 ? -0.831 2.612 0.682 1.00 98.63 5 A 1 ATOM 39 O O . VAL A 1 5 ? 0.118 1.830 0.613 1.00 98.48 5 A 1 ATOM 40 C CB . VAL A 1 5 ? -0.405 5.060 0.967 1.00 98.40 5 A 1 ATOM 41 C CG1 . VAL A 1 5 ? 0.942 4.761 1.605 1.00 97.12 5 A 1 ATOM 42 C CG2 . VAL A 1 5 ? -0.364 6.409 0.259 1.00 96.97 5 A 1 ATOM 43 N N . ALA A 1 6 ? -1.928 2.364 1.362 1.00 98.60 6 A 1 ATOM 44 C CA . ALA A 1 6 ? -2.095 1.111 2.094 1.00 98.63 6 A 1 ATOM 45 C C . ALA A 1 6 ? -2.061 -0.079 1.141 1.00 98.67 6 A 1 ATOM 46 O O . ALA A 1 6 ? -1.453 -1.107 1.434 1.00 98.46 6 A 1 ATOM 47 C CB . ALA A 1 6 ? -3.414 1.137 2.853 1.00 98.51 6 A 1 ATOM 48 N N . ILE A 1 7 ? -2.718 0.070 0.014 1.00 98.33 7 A 1 ATOM 49 C CA . ILE A 1 7 ? -2.763 -0.999 -0.985 1.00 98.30 7 A 1 ATOM 50 C C . ILE A 1 7 ? -1.369 -1.250 -1.547 1.00 98.41 7 A 1 ATOM 51 O O . ILE A 1 7 ? -0.948 -2.395 -1.723 1.00 98.23 7 A 1 ATOM 52 C CB . ILE A 1 7 ? -3.731 -0.624 -2.118 1.00 98.18 7 A 1 ATOM 53 C CG1 . ILE A 1 7 ? -5.158 -0.520 -1.579 1.00 96.07 7 A 1 ATOM 54 C CG2 . ILE A 1 7 ? -3.679 -1.684 -3.225 1.00 95.77 7 A 1 ATOM 55 C CD1 . ILE A 1 7 ? -6.062 0.284 -2.490 1.00 89.58 7 A 1 ATOM 56 N N . CYS A 1 8 ? -0.665 -0.179 -1.823 1.00 98.21 8 A 1 ATOM 57 C CA . CYS A 1 8 ? 0.689 -0.288 -2.359 1.00 98.19 8 A 1 ATOM 58 C C . CYS A 1 8 ? 1.593 -1.020 -1.374 1.00 98.31 8 A 1 ATOM 59 O O . CYS A 1 8 ? 2.374 -1.888 -1.752 1.00 97.91 8 A 1 ATOM 60 C CB . CYS A 1 8 ? 1.241 1.106 -2.634 1.00 97.74 8 A 1 ATOM 61 S SG . CYS A 1 8 ? 1.087 1.565 -4.370 1.00 92.09 8 A 1 ATOM 62 N N . VAL A 1 9 ? 1.477 -0.649 -0.115 1.00 98.50 9 A 1 ATOM 63 C CA . VAL A 1 9 ? 2.282 -1.273 0.936 1.00 98.48 9 A 1 ATOM 64 C C . VAL A 1 9 ? 1.917 -2.745 1.077 1.00 98.61 9 A 1 ATOM 65 O O . VAL A 1 9 ? 2.789 -3.592 1.281 1.00 98.47 9 A 1 ATOM 66 C CB . VAL A 1 9 ? 2.068 -0.554 2.270 1.00 98.21 9 A 1 ATOM 67 C CG1 . VAL A 1 9 ? 2.794 -1.275 3.396 1.00 97.02 9 A 1 ATOM 68 C CG2 . VAL A 1 9 ? 2.558 0.882 2.172 1.00 96.85 9 A 1 ATOM 69 N N . LEU A 1 10 ? 0.641 -3.025 0.969 1.00 98.58 10 A 1 ATOM 70 C CA . LEU A 1 10 ? 0.159 -4.401 1.086 1.00 98.53 10 A 1 ATOM 71 C C . LEU A 1 10 ? 0.786 -5.280 0.017 1.00 98.59 10 A 1 ATOM 72 O O . LEU A 1 10 ? 1.255 -6.384 0.295 1.00 98.27 10 A 1 ATOM 73 C CB . LEU A 1 10 ? -1.363 -4.431 0.949 1.00 98.30 10 A 1 ATOM 74 C CG . LEU A 1 10 ? -2.013 -5.463 1.861 1.00 94.92 10 A 1 ATOM 75 C CD1 . LEU A 1 10 ? -2.693 -4.767 3.034 1.00 91.91 10 A 1 ATOM 76 C CD2 . LEU A 1 10 ? -3.026 -6.295 1.094 1.00 92.91 10 A 1 ATOM 77 N N . ILE A 1 11 ? 0.785 -4.788 -1.203 1.00 98.32 11 A 1 ATOM 78 C CA . ILE A 1 11 ? 1.358 -5.529 -2.323 1.00 98.09 11 A 1 ATOM 79 C C . ILE A 1 11 ? 2.857 -5.699 -2.135 1.00 98.14 11 A 1 ATOM 80 O O . ILE A 1 11 ? 3.410 -6.772 -2.385 1.00 97.56 11 A 1 ATOM 81 C CB . ILE A 1 11 ? 1.076 -4.796 -3.640 1.00 97.64 11 A 1 ATOM 82 C CG1 . ILE A 1 11 ? -0.428 -4.731 -3.899 1.00 95.55 11 A 1 ATOM 83 C CG2 . ILE A 1 11 ? 1.772 -5.515 -4.798 1.00 95.47 11 A 1 ATOM 84 C CD1 . ILE A 1 11 ? -0.791 -3.673 -4.919 1.00 91.28 11 A 1 ATOM 85 N N . GLY A 1 12 ? 3.498 -4.636 -1.703 1.00 98.20 12 A 1 ATOM 86 C CA . GLY A 1 12 ? 4.937 -4.683 -1.477 1.00 98.06 12 A 1 ATOM 87 C C . GLY A 1 12 ? 5.299 -5.690 -0.405 1.00 98.33 12 A 1 ATOM 88 O O . GLY A 1 12 ? 6.263 -6.445 -0.537 1.00 97.98 12 A 1 ATOM 89 N N . LEU A 1 13 ? 4.517 -5.703 0.658 1.00 98.16 13 A 1 ATOM 90 C CA . LEU A 1 13 ? 4.749 -6.630 1.766 1.00 98.12 13 A 1 ATOM 91 C C . LEU A 1 13 ? 4.498 -8.062 1.328 1.00 98.26 13 A 1 ATOM 92 O O . LEU A 1 13 ? 5.262 -8.971 1.664 1.00 97.51 13 A 1 ATOM 93 C CB . LEU A 1 13 ? 3.826 -6.279 2.931 1.00 97.75 13 A 1 ATOM 94 C CG . LEU A 1 13 ? 4.148 -7.052 4.207 1.00 93.77 13 A 1 ATOM 95 C CD1 . LEU A 1 13 ? 5.432 -6.516 4.827 1.00 89.86 13 A 1 ATOM 96 C CD2 . LEU A 1 13 ? 3.005 -6.943 5.199 1.00 90.01 13 A 1 ATOM 97 N N . ALA A 1 14 ? 3.436 -8.269 0.587 1.00 98.02 14 A 1 ATOM 98 C CA . ALA A 1 14 ? 3.089 -9.600 0.096 1.00 97.88 14 A 1 ATOM 99 C C . ALA A 1 14 ? 4.111 -10.088 -0.919 1.00 97.98 14 A 1 ATOM 100 O O . ALA A 1 14 ? 4.410 -11.278 -0.993 1.00 97.03 14 A 1 ATOM 101 C CB . ALA A 1 14 ? 1.704 -9.572 -0.534 1.00 97.20 14 A 1 ATOM 102 N N . SER A 1 15 ? 4.632 -9.174 -1.695 1.00 97.41 15 A 1 ATOM 103 C CA . SER A 1 15 ? 5.631 -9.501 -2.712 1.00 96.96 15 A 1 ATOM 104 C C . SER A 1 15 ? 6.871 -10.098 -2.071 1.00 96.35 15 A 1 ATOM 105 O O . SER A 1 15 ? 7.492 -11.014 -2.617 1.00 92.94 15 A 1 ATOM 106 C CB . SER A 1 15 ? 6.011 -8.253 -3.495 1.00 95.55 15 A 1 ATOM 107 O OG . SER A 1 15 ? 6.919 -8.572 -4.515 1.00 85.96 15 A 1 ATOM 108 N N . ALA A 1 16 ? 7.224 -9.575 -0.922 1.00 96.34 16 A 1 ATOM 109 C CA . ALA A 1 16 ? 8.398 -10.055 -0.199 1.00 94.92 16 A 1 ATOM 110 C C . ALA A 1 16 ? 8.102 -11.401 0.447 1.00 94.17 16 A 1 ATOM 111 O O . ALA A 1 16 ? 8.563 -12.435 -0.069 1.00 88.61 16 A 1 ATOM 112 C CB . ALA A 1 16 ? 8.813 -9.041 0.857 1.00 91.74 16 A 1 ATOM 113 O OXT . ALA A 1 16 ? 7.397 -11.414 1.448 1.00 83.20 16 A 1 #