# 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_spkb22051 # _entry.id spkb22051 # 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 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" "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" "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" "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 TRP 2 1 n PRO 3 1 n LEU 4 1 n ALA 5 1 n LEU 6 1 n VAL 7 1 n ILE 8 1 n ALA 9 1 n SER 10 1 n LEU 11 1 n THR 12 1 n LEU 13 1 n ALA 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 @ 2025-07-10 04:11:15)" _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 96.07 _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 90.33 1 1 A TRP 2 2 92.98 1 2 A PRO 3 2 97.19 1 3 A LEU 4 2 96.18 1 4 A ALA 5 2 98.39 1 5 A LEU 6 2 96.90 1 6 A VAL 7 2 98.28 1 7 A ILE 8 2 97.03 1 8 A ALA 9 2 98.34 1 9 A SER 10 2 97.68 1 10 A LEU 11 2 97.35 1 11 A THR 12 2 97.62 1 12 A LEU 13 2 97.03 1 13 A ALA 14 2 98.54 1 14 A LEU 15 2 96.74 1 15 A SER 16 2 92.04 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 TRP . 2 A 2 A 3 1 n PRO . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n VAL . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n THR . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n ALA . 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 ? -3.458 12.750 3.440 1.00 93.99 1 A 1 ATOM 2 C CA . MET A 1 1 ? -4.573 11.822 3.179 1.00 94.62 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.317 10.510 3.910 1.00 95.40 1 A 1 ATOM 4 O O . MET A 1 1 ? -3.641 10.498 4.930 1.00 94.59 1 A 1 ATOM 5 C CB . MET A 1 1 ? -4.698 11.588 1.669 1.00 92.21 1 A 1 ATOM 6 C CG . MET A 1 1 ? -5.161 12.840 0.942 1.00 88.35 1 A 1 ATOM 7 S SD . MET A 1 1 ? -4.676 12.823 -0.784 1.00 85.78 1 A 1 ATOM 8 C CE . MET A 1 1 ? -4.887 14.544 -1.198 1.00 77.67 1 A 1 ATOM 9 N N . TRP A 1 2 ? -4.839 9.404 3.388 1.00 94.95 2 A 1 ATOM 10 C CA . TRP A 1 2 ? -4.672 8.112 4.037 1.00 96.32 2 A 1 ATOM 11 C C . TRP A 1 2 ? -3.418 7.410 3.520 1.00 97.01 2 A 1 ATOM 12 O O . TRP A 1 2 ? -3.020 7.600 2.367 1.00 96.50 2 A 1 ATOM 13 C CB . TRP A 1 2 ? -5.898 7.243 3.786 1.00 95.26 2 A 1 ATOM 14 C CG . TRP A 1 2 ? -6.126 6.953 2.337 1.00 93.33 2 A 1 ATOM 15 C CD1 . TRP A 1 2 ? -5.706 5.845 1.670 1.00 92.69 2 A 1 ATOM 16 C CD2 . TRP A 1 2 ? -6.826 7.759 1.377 1.00 93.57 2 A 1 ATOM 17 N NE1 . TRP A 1 2 ? -6.097 5.906 0.346 1.00 91.68 2 A 1 ATOM 18 C CE2 . TRP A 1 2 ? -6.785 7.079 0.142 1.00 92.22 2 A 1 ATOM 19 C CE3 . TRP A 1 2 ? -7.479 8.986 1.438 1.00 91.34 2 A 1 ATOM 20 C CZ2 . TRP A 1 2 ? -7.377 7.599 -1.017 1.00 90.21 2 A 1 ATOM 21 C CZ3 . TRP A 1 2 ? -8.068 9.504 0.287 1.00 88.78 2 A 1 ATOM 22 C CH2 . TRP A 1 2 ? -8.011 8.810 -0.922 1.00 87.83 2 A 1 ATOM 23 N N . PRO A 1 3 ? -2.799 6.594 4.371 1.00 97.73 3 A 1 ATOM 24 C CA . PRO A 1 3 ? -1.579 5.872 4.001 1.00 97.94 3 A 1 ATOM 25 C C . PRO A 1 3 ? -1.861 4.679 3.093 1.00 98.31 3 A 1 ATOM 26 O O . PRO A 1 3 ? -1.493 3.543 3.406 1.00 97.82 3 A 1 ATOM 27 C CB . PRO A 1 3 ? -1.025 5.411 5.348 1.00 96.93 3 A 1 ATOM 28 C CG . PRO A 1 3 ? -2.229 5.271 6.209 1.00 95.04 3 A 1 ATOM 29 C CD . PRO A 1 3 ? -3.197 6.341 5.750 1.00 96.56 3 A 1 ATOM 30 N N . LEU A 1 4 ? -2.498 4.939 1.970 1.00 98.03 4 A 1 ATOM 31 C CA . LEU A 1 4 ? -2.826 3.880 1.021 1.00 98.16 4 A 1 ATOM 32 C C . LEU A 1 4 ? -1.554 3.284 0.430 1.00 98.40 4 A 1 ATOM 33 O O . LEU A 1 4 ? -1.524 2.116 0.046 1.00 98.11 4 A 1 ATOM 34 C CB . LEU A 1 4 ? -3.704 4.439 -0.101 1.00 97.78 4 A 1 ATOM 35 C CG . LEU A 1 4 ? -2.963 5.340 -1.088 1.00 94.69 4 A 1 ATOM 36 C CD1 . LEU A 1 4 ? -3.131 4.818 -2.499 1.00 92.03 4 A 1 ATOM 37 C CD2 . LEU A 1 4 ? -3.461 6.766 -0.988 1.00 92.22 4 A 1 ATOM 38 N N . ALA A 1 5 ? -0.517 4.110 0.351 1.00 98.45 5 A 1 ATOM 39 C CA . ALA A 1 5 ? 0.762 3.661 -0.189 1.00 98.45 5 A 1 ATOM 40 C C . ALA A 1 5 ? 1.297 2.477 0.606 1.00 98.56 5 A 1 ATOM 41 O O . ALA A 1 5 ? 1.855 1.536 0.045 1.00 98.32 5 A 1 ATOM 42 C CB . ALA A 1 5 ? 1.761 4.809 -0.163 1.00 98.19 5 A 1 ATOM 43 N N . LEU A 1 6 ? 1.119 2.537 1.913 1.00 98.48 6 A 1 ATOM 44 C CA . LEU A 1 6 ? 1.577 1.461 2.785 1.00 98.39 6 A 1 ATOM 45 C C . LEU A 1 6 ? 0.788 0.184 2.519 1.00 98.48 6 A 1 ATOM 46 O O . LEU A 1 6 ? 1.355 -0.907 2.445 1.00 98.32 6 A 1 ATOM 47 C CB . LEU A 1 6 ? 1.415 1.870 4.248 1.00 98.16 6 A 1 ATOM 48 C CG . LEU A 1 6 ? 2.098 0.920 5.225 1.00 95.88 6 A 1 ATOM 49 C CD1 . LEU A 1 6 ? 3.596 1.178 5.254 1.00 93.56 6 A 1 ATOM 50 C CD2 . LEU A 1 6 ? 1.514 1.081 6.620 1.00 93.89 6 A 1 ATOM 51 N N . VAL A 1 7 ? -0.510 0.328 2.383 1.00 98.53 7 A 1 ATOM 52 C CA . VAL A 1 7 ? -1.384 -0.813 2.118 1.00 98.54 7 A 1 ATOM 53 C C . VAL A 1 7 ? -1.042 -1.443 0.774 1.00 98.63 7 A 1 ATOM 54 O O . VAL A 1 7 ? -0.956 -2.667 0.650 1.00 98.55 7 A 1 ATOM 55 C CB . VAL A 1 7 ? -2.859 -0.383 2.126 1.00 98.40 7 A 1 ATOM 56 C CG1 . VAL A 1 7 ? -3.763 -1.575 1.873 1.00 97.72 7 A 1 ATOM 57 C CG2 . VAL A 1 7 ? -3.205 0.277 3.451 1.00 97.61 7 A 1 ATOM 58 N N . ILE A 1 8 ? -0.853 -0.605 -0.212 1.00 98.44 8 A 1 ATOM 59 C CA . ILE A 1 8 ? -0.517 -1.071 -1.553 1.00 98.35 8 A 1 ATOM 60 C C . ILE A 1 8 ? 0.815 -1.806 -1.541 1.00 98.43 8 A 1 ATOM 61 O O . ILE A 1 8 ? 0.965 -2.860 -2.159 1.00 98.44 8 A 1 ATOM 62 C CB . ILE A 1 8 ? -0.457 0.107 -2.539 1.00 98.21 8 A 1 ATOM 63 C CG1 . ILE A 1 8 ? -1.849 0.709 -2.732 1.00 96.66 8 A 1 ATOM 64 C CG2 . ILE A 1 8 ? 0.087 -0.358 -3.892 1.00 96.07 8 A 1 ATOM 65 C CD1 . ILE A 1 8 ? -1.820 2.030 -3.468 1.00 91.64 8 A 1 ATOM 66 N N . ALA A 1 9 ? 1.774 -1.234 -0.844 1.00 98.50 9 A 1 ATOM 67 C CA . ALA A 1 9 ? 3.097 -1.841 -0.759 1.00 98.38 9 A 1 ATOM 68 C C . ALA A 1 9 ? 3.021 -3.224 -0.120 1.00 98.50 9 A 1 ATOM 69 O O . ALA A 1 9 ? 3.661 -4.165 -0.584 1.00 98.24 9 A 1 ATOM 70 C CB . ALA A 1 9 ? 4.024 -0.942 0.047 1.00 98.07 9 A 1 ATOM 71 N N . SER A 1 10 ? 2.238 -3.330 0.936 1.00 98.45 10 A 1 ATOM 72 C CA . SER A 1 10 ? 2.081 -4.596 1.641 1.00 98.33 10 A 1 ATOM 73 C C . SER A 1 10 ? 1.416 -5.642 0.758 1.00 98.49 10 A 1 ATOM 74 O O . SER A 1 10 ? 1.854 -6.790 0.706 1.00 98.17 10 A 1 ATOM 75 C CB . SER A 1 10 ? 1.258 -4.393 2.909 1.00 97.94 10 A 1 ATOM 76 O OG . SER A 1 10 ? 1.996 -3.664 3.868 1.00 94.71 10 A 1 ATOM 77 N N . LEU A 1 11 ? 0.367 -5.230 0.071 1.00 98.50 11 A 1 ATOM 78 C CA . LEU A 1 11 ? -0.360 -6.140 -0.812 1.00 98.51 11 A 1 ATOM 79 C C . LEU A 1 11 ? 0.450 -6.444 -2.062 1.00 98.66 11 A 1 ATOM 80 O O . LEU A 1 11 ? 0.435 -7.568 -2.566 1.00 98.49 11 A 1 ATOM 81 C CB . LEU A 1 11 ? -1.706 -5.526 -1.184 1.00 98.32 11 A 1 ATOM 82 C CG . LEU A 1 11 ? -2.795 -6.564 -1.416 1.00 96.88 11 A 1 ATOM 83 C CD1 . LEU A 1 11 ? -4.116 -6.080 -0.843 1.00 94.69 11 A 1 ATOM 84 C CD2 . LEU A 1 11 ? -2.945 -6.858 -2.896 1.00 94.75 11 A 1 ATOM 85 N N . THR A 1 12 ? 1.153 -5.449 -2.553 1.00 98.61 12 A 1 ATOM 86 C CA . THR A 1 12 ? 1.971 -5.607 -3.753 1.00 98.58 12 A 1 ATOM 87 C C . THR A 1 12 ? 3.061 -6.646 -3.533 1.00 98.68 12 A 1 ATOM 88 O O . THR A 1 12 ? 3.238 -7.555 -4.342 1.00 98.44 12 A 1 ATOM 89 C CB . THR A 1 12 ? 2.620 -4.277 -4.148 1.00 98.25 12 A 1 ATOM 90 O OG1 . THR A 1 12 ? 1.612 -3.319 -4.437 1.00 95.89 12 A 1 ATOM 91 C CG2 . THR A 1 12 ? 3.493 -4.449 -5.380 1.00 94.88 12 A 1 ATOM 92 N N . LEU A 1 13 ? 3.796 -6.505 -2.447 1.00 98.74 13 A 1 ATOM 93 C CA . LEU A 1 13 ? 4.871 -7.442 -2.152 1.00 98.63 13 A 1 ATOM 94 C C . LEU A 1 13 ? 4.307 -8.827 -1.871 1.00 98.68 13 A 1 ATOM 95 O O . LEU A 1 13 ? 4.977 -9.839 -2.098 1.00 98.40 13 A 1 ATOM 96 C CB . LEU A 1 13 ? 5.686 -6.942 -0.955 1.00 98.33 13 A 1 ATOM 97 C CG . LEU A 1 13 ? 4.970 -7.019 0.393 1.00 96.14 13 A 1 ATOM 98 C CD1 . LEU A 1 13 ? 5.262 -8.346 1.081 1.00 93.86 13 A 1 ATOM 99 C CD2 . LEU A 1 13 ? 5.412 -5.871 1.279 1.00 93.43 13 A 1 ATOM 100 N N . ALA A 1 14 ? 3.091 -8.871 -1.367 1.00 98.71 14 A 1 ATOM 101 C CA . ALA A 1 14 ? 2.444 -10.140 -1.063 1.00 98.63 14 A 1 ATOM 102 C C . ALA A 1 14 ? 2.099 -10.889 -2.338 1.00 98.69 14 A 1 ATOM 103 O O . ALA A 1 14 ? 2.387 -12.078 -2.460 1.00 98.36 14 A 1 ATOM 104 C CB . ALA A 1 14 ? 1.192 -9.902 -0.231 1.00 98.32 14 A 1 ATOM 105 N N . LEU A 1 15 ? 1.468 -10.198 -3.288 1.00 98.44 15 A 1 ATOM 106 C CA . LEU A 1 15 ? 1.088 -10.815 -4.554 1.00 98.23 15 A 1 ATOM 107 C C . LEU A 1 15 ? 2.298 -10.979 -5.455 1.00 98.21 15 A 1 ATOM 108 O O . LEU A 1 15 ? 2.436 -11.998 -6.136 1.00 97.43 15 A 1 ATOM 109 C CB . LEU A 1 15 ? 0.016 -9.964 -5.248 1.00 97.78 15 A 1 ATOM 110 C CG . LEU A 1 15 ? 0.509 -8.629 -5.795 1.00 96.62 15 A 1 ATOM 111 C CD1 . LEU A 1 15 ? 0.887 -8.746 -7.260 1.00 94.23 15 A 1 ATOM 112 C CD2 . LEU A 1 15 ? -0.550 -7.559 -5.615 1.00 92.98 15 A 1 ATOM 113 N N . SER A 1 16 ? 3.172 -9.950 -5.448 1.00 97.29 16 A 1 ATOM 114 C CA . SER A 1 16 ? 4.391 -9.952 -6.266 1.00 95.71 16 A 1 ATOM 115 C C . SER A 1 16 ? 4.353 -11.001 -7.375 1.00 93.97 16 A 1 ATOM 116 O O . SER A 1 16 ? 5.174 -11.914 -7.412 1.00 89.77 16 A 1 ATOM 117 C CB . SER A 1 16 ? 5.606 -10.200 -5.370 1.00 93.01 16 A 1 ATOM 118 O OG . SER A 1 16 ? 6.118 -8.975 -4.900 1.00 87.09 16 A 1 ATOM 119 O OXT . SER A 1 16 ? 3.478 -10.953 -8.211 1.00 87.47 16 A 1 #