# 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_spkb15755 # _entry.id spkb15755 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)O)N ? "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" "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 LEU 2 1 n PRO 3 1 n VAL 4 1 n ILE 5 1 n LEU 6 1 n ILE 7 1 n ALA 8 1 n CYS 9 1 n LEU 10 1 n ALA 11 1 n GLN 12 1 n LEU 13 1 n VAL 14 1 n LEU 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 07:20:35)" _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 95.87 _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 88.42 1 1 A LEU 2 2 92.16 1 2 A PRO 3 2 96.76 1 3 A VAL 4 2 96.91 1 4 A ILE 5 2 97.40 1 5 A LEU 6 2 96.52 1 6 A ILE 7 2 97.16 1 7 A ALA 8 2 98.15 1 8 A CYS 9 2 97.62 1 9 A LEU 10 2 96.67 1 10 A ALA 11 2 98.22 1 11 A GLN 12 2 96.19 1 12 A LEU 13 2 97.30 1 13 A VAL 14 2 97.50 1 14 A LEU 15 2 95.35 1 15 A ALA 16 2 93.61 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 VAL . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ILE . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n GLN . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n LEU . 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 ? -6.464 10.240 11.209 1.00 92.03 1 A 1 ATOM 2 C CA . MET A 1 1 ? -5.171 9.721 10.712 1.00 93.58 1 A 1 ATOM 3 C C . MET A 1 1 ? -5.395 8.451 9.903 1.00 94.99 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.392 7.767 10.085 1.00 93.87 1 A 1 ATOM 5 C CB . MET A 1 1 ? -4.242 9.418 11.890 1.00 90.37 1 A 1 ATOM 6 C CG . MET A 1 1 ? -3.890 10.685 12.648 1.00 85.46 1 A 1 ATOM 7 S SD . MET A 1 1 ? -2.829 10.349 14.058 1.00 83.27 1 A 1 ATOM 8 C CE . MET A 1 1 ? -2.611 12.007 14.665 1.00 73.78 1 A 1 ATOM 9 N N . LEU A 1 2 ? -4.466 8.133 9.015 1.00 93.32 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -4.580 6.953 8.165 1.00 94.94 2 A 1 ATOM 11 C C . LEU A 1 2 ? -3.896 5.746 8.806 1.00 96.43 2 A 1 ATOM 12 O O . LEU A 1 2 ? -2.783 5.865 9.306 1.00 95.54 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -3.937 7.252 6.814 1.00 93.40 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -4.298 6.225 5.755 1.00 90.67 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -5.727 6.440 5.292 1.00 87.34 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -3.348 6.340 4.570 1.00 85.64 2 A 1 ATOM 17 N N . PRO A 1 3 ? -4.540 4.574 8.789 1.00 96.92 3 A 1 ATOM 18 C CA . PRO A 1 3 ? -3.959 3.366 9.381 1.00 97.43 3 A 1 ATOM 19 C C . PRO A 1 3 ? -2.788 2.841 8.552 1.00 97.98 3 A 1 ATOM 20 O O . PRO A 1 3 ? -2.787 2.936 7.327 1.00 97.46 3 A 1 ATOM 21 C CB . PRO A 1 3 ? -5.118 2.366 9.389 1.00 96.45 3 A 1 ATOM 22 C CG . PRO A 1 3 ? -6.016 2.831 8.296 1.00 94.96 3 A 1 ATOM 23 C CD . PRO A 1 3 ? -5.871 4.336 8.252 1.00 96.15 3 A 1 ATOM 24 N N . VAL A 1 4 ? -1.808 2.266 9.232 1.00 97.72 4 A 1 ATOM 25 C CA . VAL A 1 4 ? -0.619 1.731 8.561 1.00 97.96 4 A 1 ATOM 26 C C . VAL A 1 4 ? -0.975 0.576 7.632 1.00 98.25 4 A 1 ATOM 27 O O . VAL A 1 4 ? -0.262 0.293 6.674 1.00 97.87 4 A 1 ATOM 28 C CB . VAL A 1 4 ? 0.415 1.260 9.595 1.00 97.37 4 A 1 ATOM 29 C CG1 . VAL A 1 4 ? 0.908 2.447 10.414 1.00 94.62 4 A 1 ATOM 30 C CG2 . VAL A 1 4 ? -0.183 0.199 10.507 1.00 94.56 4 A 1 ATOM 31 N N . ILE A 1 5 ? -2.074 -0.096 7.914 1.00 98.21 5 A 1 ATOM 32 C CA . ILE A 1 5 ? -2.511 -1.233 7.100 1.00 98.15 5 A 1 ATOM 33 C C . ILE A 1 5 ? -2.707 -0.796 5.649 1.00 98.28 5 A 1 ATOM 34 O O . ILE A 1 5 ? -2.292 -1.486 4.716 1.00 98.10 5 A 1 ATOM 35 C CB . ILE A 1 5 ? -3.816 -1.822 7.657 1.00 98.03 5 A 1 ATOM 36 C CG1 . ILE A 1 5 ? -3.575 -2.377 9.067 1.00 97.06 5 A 1 ATOM 37 C CG2 . ILE A 1 5 ? -4.324 -2.933 6.734 1.00 96.82 5 A 1 ATOM 38 C CD1 . ILE A 1 5 ? -4.873 -2.752 9.771 1.00 94.56 5 A 1 ATOM 39 N N . LEU A 1 6 ? -3.320 0.352 5.453 1.00 98.12 6 A 1 ATOM 40 C CA . LEU A 1 6 ? -3.557 0.855 4.102 1.00 98.11 6 A 1 ATOM 41 C C . LEU A 1 6 ? -2.240 1.153 3.395 1.00 98.27 6 A 1 ATOM 42 O O . LEU A 1 6 ? -2.100 0.914 2.197 1.00 98.24 6 A 1 ATOM 43 C CB . LEU A 1 6 ? -4.411 2.120 4.169 1.00 97.96 6 A 1 ATOM 44 C CG . LEU A 1 6 ? -5.826 1.859 4.678 1.00 95.02 6 A 1 ATOM 45 C CD1 . LEU A 1 6 ? -6.606 3.163 4.725 1.00 93.10 6 A 1 ATOM 46 C CD2 . LEU A 1 6 ? -6.548 0.858 3.782 1.00 93.35 6 A 1 ATOM 47 N N . ILE A 1 7 ? -1.288 1.664 4.133 1.00 98.25 7 A 1 ATOM 48 C CA . ILE A 1 7 ? 0.025 1.967 3.569 1.00 98.17 7 A 1 ATOM 49 C C . ILE A 1 7 ? 0.691 0.682 3.083 1.00 98.33 7 A 1 ATOM 50 O O . ILE A 1 7 ? 1.271 0.636 1.996 1.00 98.26 7 A 1 ATOM 51 C CB . ILE A 1 7 ? 0.910 2.657 4.615 1.00 97.91 7 A 1 ATOM 52 C CG1 . ILE A 1 7 ? 0.278 3.996 5.022 1.00 96.68 7 A 1 ATOM 53 C CG2 . ILE A 1 7 ? 2.313 2.882 4.044 1.00 96.52 7 A 1 ATOM 54 C CD1 . ILE A 1 7 ? 0.983 4.644 6.197 1.00 93.18 7 A 1 ATOM 55 N N . ALA A 1 8 ? 0.606 -0.365 3.891 1.00 98.20 8 A 1 ATOM 56 C CA . ALA A 1 8 ? 1.205 -1.648 3.533 1.00 98.14 8 A 1 ATOM 57 C C . ALA A 1 8 ? 0.533 -2.225 2.288 1.00 98.33 8 A 1 ATOM 58 O O . ALA A 1 8 ? 1.204 -2.729 1.387 1.00 98.19 8 A 1 ATOM 59 C CB . ALA A 1 8 ? 1.077 -2.616 4.706 1.00 97.88 8 A 1 ATOM 60 N N . CYS A 1 9 ? -0.780 -2.133 2.224 1.00 98.00 9 A 1 ATOM 61 C CA . CYS A 1 9 ? -1.525 -2.648 1.078 1.00 98.06 9 A 1 ATOM 62 C C . CYS A 1 9 ? -1.131 -1.907 -0.198 1.00 98.20 9 A 1 ATOM 63 O O . CYS A 1 9 ? -0.927 -2.514 -1.243 1.00 97.88 9 A 1 ATOM 64 C CB . CYS A 1 9 ? -3.023 -2.490 1.332 1.00 97.84 9 A 1 ATOM 65 S SG . CYS A 1 9 ? -3.606 -3.575 2.643 1.00 95.73 9 A 1 ATOM 66 N N . LEU A 1 10 ? -1.029 -0.601 -0.098 1.00 98.10 10 A 1 ATOM 67 C CA . LEU A 1 10 ? -0.654 0.213 -1.249 1.00 98.04 10 A 1 ATOM 68 C C . LEU A 1 10 ? 0.739 -0.166 -1.743 1.00 98.24 10 A 1 ATOM 69 O O . LEU A 1 10 ? 0.968 -0.308 -2.944 1.00 98.11 10 A 1 ATOM 70 C CB . LEU A 1 10 ? -0.685 1.688 -0.859 1.00 97.70 10 A 1 ATOM 71 C CG . LEU A 1 10 ? -0.348 2.617 -2.015 1.00 95.65 10 A 1 ATOM 72 C CD1 . LEU A 1 10 ? -1.416 2.534 -3.095 1.00 93.83 10 A 1 ATOM 73 C CD2 . LEU A 1 10 ? -0.226 4.048 -1.515 1.00 93.70 10 A 1 ATOM 74 N N . ALA A 1 11 ? 1.671 -0.324 -0.819 1.00 98.39 11 A 1 ATOM 75 C CA . ALA A 1 11 ? 3.043 -0.688 -1.166 1.00 98.29 11 A 1 ATOM 76 C C . ALA A 1 11 ? 3.089 -2.052 -1.845 1.00 98.43 11 A 1 ATOM 77 O O . ALA A 1 11 ? 3.821 -2.252 -2.812 1.00 98.07 11 A 1 ATOM 78 C CB . ALA A 1 11 ? 3.902 -0.701 0.092 1.00 97.90 11 A 1 ATOM 79 N N . GLN A 1 12 ? 2.305 -2.986 -1.348 1.00 98.56 12 A 1 ATOM 80 C CA . GLN A 1 12 ? 2.272 -4.336 -1.907 1.00 98.54 12 A 1 ATOM 81 C C . GLN A 1 12 ? 1.763 -4.321 -3.344 1.00 98.64 12 A 1 ATOM 82 O O . GLN A 1 12 ? 2.286 -5.037 -4.196 1.00 98.23 12 A 1 ATOM 83 C CB . GLN A 1 12 ? 1.381 -5.222 -1.044 1.00 98.27 12 A 1 ATOM 84 C CG . GLN A 1 12 ? 2.063 -5.568 0.276 1.00 96.22 12 A 1 ATOM 85 C CD . GLN A 1 12 ? 1.144 -6.361 1.179 1.00 94.86 12 A 1 ATOM 86 O OE1 . GLN A 1 12 ? -0.073 -6.242 1.098 1.00 91.86 12 A 1 ATOM 87 N NE2 . GLN A 1 12 ? 1.699 -7.190 2.039 1.00 90.54 12 A 1 ATOM 88 N N . LEU A 1 13 ? 0.768 -3.505 -3.613 1.00 98.46 13 A 1 ATOM 89 C CA . LEU A 1 13 ? 0.214 -3.414 -4.961 1.00 98.40 13 A 1 ATOM 90 C C . LEU A 1 13 ? 1.268 -2.930 -5.946 1.00 98.48 13 A 1 ATOM 91 O O . LEU A 1 13 ? 1.356 -3.428 -7.067 1.00 98.04 13 A 1 ATOM 92 C CB . LEU A 1 13 ? -0.969 -2.447 -4.957 1.00 98.17 13 A 1 ATOM 93 C CG . LEU A 1 13 ? -2.174 -2.982 -4.190 1.00 97.13 13 A 1 ATOM 94 C CD1 . LEU A 1 13 ? -3.249 -1.915 -4.110 1.00 94.93 13 A 1 ATOM 95 C CD2 . LEU A 1 13 ? -2.731 -4.228 -4.870 1.00 94.81 13 A 1 ATOM 96 N N . VAL A 1 14 ? 2.056 -1.968 -5.538 1.00 98.50 14 A 1 ATOM 97 C CA . VAL A 1 14 ? 3.107 -1.426 -6.398 1.00 98.38 14 A 1 ATOM 98 C C . VAL A 1 14 ? 4.273 -2.398 -6.521 1.00 98.47 14 A 1 ATOM 99 O O . VAL A 1 14 ? 4.859 -2.549 -7.597 1.00 98.03 14 A 1 ATOM 100 C CB . VAL A 1 14 ? 3.613 -0.089 -5.846 1.00 97.85 14 A 1 ATOM 101 C CG1 . VAL A 1 14 ? 4.736 0.454 -6.715 1.00 95.77 14 A 1 ATOM 102 C CG2 . VAL A 1 14 ? 2.474 0.906 -5.784 1.00 95.53 14 A 1 ATOM 103 N N . LEU A 1 15 ? 4.618 -3.052 -5.424 1.00 97.78 15 A 1 ATOM 104 C CA . LEU A 1 15 ? 5.739 -3.993 -5.399 1.00 97.57 15 A 1 ATOM 105 C C . LEU A 1 15 ? 5.395 -5.309 -6.080 1.00 97.65 15 A 1 ATOM 106 O O . LEU A 1 15 ? 6.294 -6.071 -6.431 1.00 96.66 15 A 1 ATOM 107 C CB . LEU A 1 15 ? 6.151 -4.261 -3.948 1.00 96.78 15 A 1 ATOM 108 C CG . LEU A 1 15 ? 6.767 -3.050 -3.259 1.00 95.02 15 A 1 ATOM 109 C CD1 . LEU A 1 15 ? 6.931 -3.324 -1.776 1.00 91.37 15 A 1 ATOM 110 C CD2 . LEU A 1 15 ? 8.116 -2.726 -3.882 1.00 89.97 15 A 1 ATOM 111 N N . ALA A 1 16 ? 4.103 -5.583 -6.275 1.00 97.11 16 A 1 ATOM 112 C CA . ALA A 1 16 ? 3.637 -6.830 -6.882 1.00 95.90 16 A 1 ATOM 113 C C . ALA A 1 16 ? 4.484 -7.210 -8.096 1.00 95.19 16 A 1 ATOM 114 O O . ALA A 1 16 ? 4.743 -6.352 -8.949 1.00 92.99 16 A 1 ATOM 115 C CB . ALA A 1 16 ? 2.174 -6.700 -7.281 1.00 93.90 16 A 1 ATOM 116 O OXT . ALA A 1 16 ? 4.898 -8.379 -8.192 1.00 86.58 16 A 1 #