# 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_spkb17250 # _entry.id spkb17250 # 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 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "L-PEPTIDE LINKING" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN c1ccc2c(c1)c(c[nH]2)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 GLY 1 1 n PRO 2 1 n CYS 3 1 n TRP 4 1 n LEU 5 1 n TRP 6 1 n ALA 7 1 n LEU 8 1 n ALA 9 1 n LEU 10 1 n GLY 11 1 n LEU 12 1 n ALA 13 1 n LEU 14 1 n GLY 15 # _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 @ 2025-07-05 09:05:30)" _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 97.71 _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 GLY 1 2 96.19 1 1 A PRO 2 2 97.71 1 2 A CYS 3 2 98.04 1 3 A TRP 4 2 97.95 1 4 A LEU 5 2 98.12 1 5 A TRP 6 2 97.29 1 6 A ALA 7 2 98.56 1 7 A LEU 8 2 97.87 1 8 A ALA 9 2 98.55 1 9 A LEU 10 2 97.90 1 10 A GLY 11 2 98.64 1 11 A LEU 12 2 97.89 1 12 A ALA 13 2 98.75 1 13 A LEU 14 2 97.81 1 14 A GLY 15 2 94.00 1 15 # _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 GLY . 1 A 1 A 2 1 n PRO . 2 A 2 A 3 1 n CYS . 3 A 3 A 4 1 n TRP . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n TRP . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n GLY . 15 A 15 # _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 . GLY A 1 1 ? -4.473 11.965 2.076 1.00 95.34 1 A 1 ATOM 2 C CA . GLY A 1 1 ? -3.536 11.118 2.815 1.00 96.16 1 A 1 ATOM 3 C C . GLY A 1 1 ? -2.995 9.977 1.968 1.00 97.05 1 A 1 ATOM 4 O O . GLY A 1 1 ? -3.543 9.684 0.908 1.00 96.20 1 A 1 ATOM 5 N N . PRO A 1 2 ? -1.934 9.313 2.428 1.00 98.20 2 A 1 ATOM 6 C CA . PRO A 1 2 ? -1.316 8.191 1.713 1.00 98.27 2 A 1 ATOM 7 C C . PRO A 1 2 ? -2.128 6.902 1.848 1.00 98.41 2 A 1 ATOM 8 O O . PRO A 1 2 ? -1.642 5.889 2.352 1.00 97.53 2 A 1 ATOM 9 C CB . PRO A 1 2 ? 0.047 8.060 2.392 1.00 97.56 2 A 1 ATOM 10 C CG . PRO A 1 2 ? -0.171 8.547 3.788 1.00 96.42 2 A 1 ATOM 11 C CD . PRO A 1 2 ? -1.247 9.617 3.687 1.00 97.61 2 A 1 ATOM 12 N N . CYS A 1 3 ? -3.361 6.943 1.402 1.00 98.30 3 A 1 ATOM 13 C CA . CYS A 1 3 ? -4.229 5.765 1.492 1.00 98.38 3 A 1 ATOM 14 C C . CYS A 1 3 ? -3.895 4.748 0.403 1.00 98.58 3 A 1 ATOM 15 O O . CYS A 1 3 ? -3.988 3.544 0.621 1.00 98.30 3 A 1 ATOM 16 C CB . CYS A 1 3 ? -5.685 6.214 1.366 1.00 97.76 3 A 1 ATOM 17 S SG . CYS A 1 3 ? -5.953 7.307 -0.056 1.00 96.91 3 A 1 ATOM 18 N N . TRP A 1 4 ? -3.490 5.248 -0.764 1.00 98.53 4 A 1 ATOM 19 C CA . TRP A 1 4 ? -3.137 4.363 -1.870 1.00 98.60 4 A 1 ATOM 20 C C . TRP A 1 4 ? -1.900 3.532 -1.530 1.00 98.72 4 A 1 ATOM 21 O O . TRP A 1 4 ? -1.735 2.423 -2.038 1.00 98.63 4 A 1 ATOM 22 C CB . TRP A 1 4 ? -2.897 5.197 -3.130 1.00 98.50 4 A 1 ATOM 23 C CG . TRP A 1 4 ? -1.590 5.931 -3.105 1.00 98.22 4 A 1 ATOM 24 C CD1 . TRP A 1 4 ? -1.377 7.206 -2.701 1.00 97.70 4 A 1 ATOM 25 C CD2 . TRP A 1 4 ? -0.303 5.411 -3.514 1.00 98.00 4 A 1 ATOM 26 N NE1 . TRP A 1 4 ? -0.039 7.519 -2.824 1.00 97.36 4 A 1 ATOM 27 C CE2 . TRP A 1 4 ? 0.643 6.435 -3.321 1.00 97.63 4 A 1 ATOM 28 C CE3 . TRP A 1 4 ? 0.125 4.181 -4.024 1.00 97.70 4 A 1 ATOM 29 C CZ2 . TRP A 1 4 ? 1.999 6.260 -3.624 1.00 97.34 4 A 1 ATOM 30 C CZ3 . TRP A 1 4 ? 1.477 4.009 -4.324 1.00 97.22 4 A 1 ATOM 31 C CH2 . TRP A 1 4 ? 2.397 5.039 -4.120 1.00 97.11 4 A 1 ATOM 32 N N . LEU A 1 5 ? -1.054 4.065 -0.676 1.00 98.70 5 A 1 ATOM 33 C CA . LEU A 1 5 ? 0.158 3.353 -0.251 1.00 98.72 5 A 1 ATOM 34 C C . LEU A 1 5 ? -0.202 2.037 0.428 1.00 98.78 5 A 1 ATOM 35 O O . LEU A 1 5 ? 0.513 1.044 0.307 1.00 98.73 5 A 1 ATOM 36 C CB . LEU A 1 5 ? 0.954 4.242 0.708 1.00 98.62 5 A 1 ATOM 37 C CG . LEU A 1 5 ? 2.105 4.965 0.017 1.00 97.83 5 A 1 ATOM 38 C CD1 . LEU A 1 5 ? 2.508 6.208 0.803 1.00 96.97 5 A 1 ATOM 39 C CD2 . LEU A 1 5 ? 3.300 4.023 -0.112 1.00 96.58 5 A 1 ATOM 40 N N . TRP A 1 6 ? -1.302 2.035 1.130 1.00 98.59 6 A 1 ATOM 41 C CA . TRP A 1 6 ? -1.758 0.824 1.811 1.00 98.54 6 A 1 ATOM 42 C C . TRP A 1 6 ? -2.032 -0.277 0.793 1.00 98.69 6 A 1 ATOM 43 O O . TRP A 1 6 ? -1.704 -1.441 1.013 1.00 98.63 6 A 1 ATOM 44 C CB . TRP A 1 6 ? -3.024 1.138 2.603 1.00 98.35 6 A 1 ATOM 45 C CG . TRP A 1 6 ? -2.706 1.493 4.021 1.00 97.81 6 A 1 ATOM 46 C CD1 . TRP A 1 6 ? -2.985 2.651 4.660 1.00 96.75 6 A 1 ATOM 47 C CD2 . TRP A 1 6 ? -2.040 0.645 4.987 1.00 97.29 6 A 1 ATOM 48 N NE1 . TRP A 1 6 ? -2.539 2.586 5.955 1.00 96.36 6 A 1 ATOM 49 C CE2 . TRP A 1 6 ? -1.951 1.371 6.190 1.00 96.92 6 A 1 ATOM 50 C CE3 . TRP A 1 6 ? -1.514 -0.652 4.946 1.00 96.81 6 A 1 ATOM 51 C CZ2 . TRP A 1 6 ? -1.355 0.830 7.336 1.00 96.24 6 A 1 ATOM 52 C CZ3 . TRP A 1 6 ? -0.923 -1.185 6.088 1.00 95.57 6 A 1 ATOM 53 C CH2 . TRP A 1 6 ? -0.849 -0.439 7.265 1.00 95.54 6 A 1 ATOM 54 N N . ALA A 1 7 ? -2.628 0.099 -0.320 1.00 98.60 7 A 1 ATOM 55 C CA . ALA A 1 7 ? -2.938 -0.864 -1.378 1.00 98.59 7 A 1 ATOM 56 C C . ALA A 1 7 ? -1.655 -1.468 -1.943 1.00 98.68 7 A 1 ATOM 57 O O . ALA A 1 7 ? -1.608 -2.655 -2.267 1.00 98.52 7 A 1 ATOM 58 C CB . ALA A 1 7 ? -3.730 -0.169 -2.476 1.00 98.42 7 A 1 ATOM 59 N N . LEU A 1 8 ? -0.632 -0.649 -2.048 1.00 98.65 8 A 1 ATOM 60 C CA . LEU A 1 8 ? 0.659 -1.111 -2.561 1.00 98.57 8 A 1 ATOM 61 C C . LEU A 1 8 ? 1.279 -2.132 -1.614 1.00 98.65 8 A 1 ATOM 62 O O . LEU A 1 8 ? 1.768 -3.176 -2.044 1.00 98.52 8 A 1 ATOM 63 C CB . LEU A 1 8 ? 1.600 0.086 -2.722 1.00 98.42 8 A 1 ATOM 64 C CG . LEU A 1 8 ? 2.780 -0.206 -3.637 1.00 97.57 8 A 1 ATOM 65 C CD1 . LEU A 1 8 ? 2.457 0.212 -5.068 1.00 96.44 8 A 1 ATOM 66 C CD2 . LEU A 1 8 ? 4.018 0.517 -3.146 1.00 96.16 8 A 1 ATOM 67 N N . ALA A 1 9 ? 1.255 -1.823 -0.338 1.00 98.61 9 A 1 ATOM 68 C CA . ALA A 1 9 ? 1.823 -2.722 0.667 1.00 98.59 9 A 1 ATOM 69 C C . ALA A 1 9 ? 1.079 -4.055 0.694 1.00 98.66 9 A 1 ATOM 70 O O . ALA A 1 9 ? 1.692 -5.114 0.813 1.00 98.49 9 A 1 ATOM 71 C CB . ALA A 1 9 ? 1.760 -2.053 2.034 1.00 98.41 9 A 1 ATOM 72 N N . LEU A 1 10 ? -0.226 -3.984 0.584 1.00 98.75 10 A 1 ATOM 73 C CA . LEU A 1 10 ? -1.047 -5.196 0.593 1.00 98.62 10 A 1 ATOM 74 C C . LEU A 1 10 ? -0.781 -6.042 -0.644 1.00 98.68 10 A 1 ATOM 75 O O . LEU A 1 10 ? -0.627 -7.262 -0.553 1.00 98.53 10 A 1 ATOM 76 C CB . LEU A 1 10 ? -2.523 -4.800 0.654 1.00 98.41 10 A 1 ATOM 77 C CG . LEU A 1 10 ? -3.053 -4.701 2.082 1.00 97.51 10 A 1 ATOM 78 C CD1 . LEU A 1 10 ? -4.211 -3.715 2.154 1.00 96.59 10 A 1 ATOM 79 C CD2 . LEU A 1 10 ? -3.509 -6.082 2.552 1.00 96.09 10 A 1 ATOM 80 N N . GLY A 1 11 ? -0.729 -5.401 -1.785 1.00 98.68 11 A 1 ATOM 81 C CA . GLY A 1 11 ? -0.478 -6.121 -3.035 1.00 98.61 11 A 1 ATOM 82 C C . GLY A 1 11 ? 0.916 -6.712 -3.083 1.00 98.71 11 A 1 ATOM 83 O O . GLY A 1 11 ? 1.108 -7.826 -3.566 1.00 98.54 11 A 1 ATOM 84 N N . LEU A 1 12 ? 1.882 -5.972 -2.582 1.00 98.70 12 A 1 ATOM 85 C CA . LEU A 1 12 ? 3.272 -6.438 -2.572 1.00 98.62 12 A 1 ATOM 86 C C . LEU A 1 12 ? 3.416 -7.676 -1.696 1.00 98.68 12 A 1 ATOM 87 O O . LEU A 1 12 ? 4.064 -8.650 -2.083 1.00 98.45 12 A 1 ATOM 88 C CB . LEU A 1 12 ? 4.184 -5.325 -2.052 1.00 98.41 12 A 1 ATOM 89 C CG . LEU A 1 12 ? 5.646 -5.557 -2.403 1.00 97.72 12 A 1 ATOM 90 C CD1 . LEU A 1 12 ? 6.153 -4.453 -3.319 1.00 96.53 12 A 1 ATOM 91 C CD2 . LEU A 1 12 ? 6.490 -5.621 -1.143 1.00 96.01 12 A 1 ATOM 92 N N . ALA A 1 13 ? 2.820 -7.640 -0.527 1.00 98.84 13 A 1 ATOM 93 C CA . ALA A 1 13 ? 2.892 -8.771 0.399 1.00 98.81 13 A 1 ATOM 94 C C . ALA A 1 13 ? 2.164 -9.988 -0.164 1.00 98.84 13 A 1 ATOM 95 O O . ALA A 1 13 ? 2.564 -11.126 0.081 1.00 98.63 13 A 1 ATOM 96 C CB . ALA A 1 13 ? 2.291 -8.370 1.739 1.00 98.64 13 A 1 ATOM 97 N N . LEU A 1 14 ? 1.104 -9.736 -0.902 1.00 98.65 14 A 1 ATOM 98 C CA . LEU A 1 14 ? 0.315 -10.819 -1.492 1.00 98.57 14 A 1 ATOM 99 C C . LEU A 1 14 ? 1.022 -11.419 -2.700 1.00 98.60 14 A 1 ATOM 100 O O . LEU A 1 14 ? 1.311 -12.618 -2.727 1.00 98.25 14 A 1 ATOM 101 C CB . LEU A 1 14 ? -1.062 -10.284 -1.890 1.00 98.35 14 A 1 ATOM 102 C CG . LEU A 1 14 ? -2.227 -11.044 -1.260 1.00 97.71 14 A 1 ATOM 103 C CD1 . LEU A 1 14 ? -3.452 -10.148 -1.165 1.00 96.54 14 A 1 ATOM 104 C CD2 . LEU A 1 14 ? -2.543 -12.290 -2.077 1.00 95.83 14 A 1 ATOM 105 N N . GLY A 1 15 ? 1.288 -10.596 -3.682 1.00 97.03 15 A 1 ATOM 106 C CA . GLY A 1 15 ? 1.953 -11.057 -4.901 1.00 95.84 15 A 1 ATOM 107 C C . GLY A 1 15 ? 3.319 -11.645 -4.656 1.00 94.16 15 A 1 ATOM 108 O O . GLY A 1 15 ? 3.454 -12.541 -3.818 1.00 89.32 15 A 1 ATOM 109 O OXT . GLY A 1 15 ? 4.231 -11.241 -5.328 1.00 93.63 15 A 1 #