# 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_spkb33305 # _entry.id spkb33305 # 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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([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 VAL 1 1 n VAL 2 1 n ILE 3 1 n VAL 4 1 n ALA 5 1 n VAL 6 1 n LEU 7 1 n LEU 8 1 n LEU 9 1 n THR 10 1 n ALA 11 1 n CYS 12 1 n GLN 13 1 n LEU 14 1 n ILE 15 1 n THR 16 1 n ALA 17 # _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 @ 2025-07-13 04:21:28)" _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 96.52 _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 VAL 1 2 95.17 1 1 A VAL 2 2 97.10 1 2 A ILE 3 2 97.37 1 3 A VAL 4 2 97.71 1 4 A ALA 5 2 98.23 1 5 A VAL 6 2 97.82 1 6 A LEU 7 2 97.25 1 7 A LEU 8 2 96.86 1 8 A LEU 9 2 96.24 1 9 A THR 10 2 97.29 1 10 A ALA 11 2 98.24 1 11 A CYS 12 2 97.65 1 12 A GLN 13 2 95.08 1 13 A LEU 14 2 96.62 1 14 A ILE 15 2 96.21 1 15 A THR 16 2 95.24 1 16 A ALA 17 2 91.30 1 17 # _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 VAL . 1 A 1 A 2 1 n VAL . 2 A 2 A 3 1 n ILE . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n THR . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n CYS . 12 A 12 A 13 1 n GLN . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ILE . 15 A 15 A 16 1 n THR . 16 A 16 A 17 1 n ALA . 17 A 17 # _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 . VAL A 1 1 ? -0.264 10.179 -6.675 1.00 96.37 1 A 1 ATOM 2 C CA . VAL A 1 1 ? 0.435 10.082 -5.382 1.00 97.03 1 A 1 ATOM 3 C C . VAL A 1 1 ? -0.384 9.270 -4.389 1.00 97.35 1 A 1 ATOM 4 O O . VAL A 1 1 ? 0.120 8.333 -3.772 1.00 96.61 1 A 1 ATOM 5 C CB . VAL A 1 1 ? 0.718 11.480 -4.797 1.00 95.77 1 A 1 ATOM 6 C CG1 . VAL A 1 1 ? 1.465 11.361 -3.478 1.00 91.21 1 A 1 ATOM 7 C CG2 . VAL A 1 1 ? 1.510 12.317 -5.791 1.00 91.87 1 A 1 ATOM 8 N N . VAL A 1 2 ? -1.630 9.642 -4.262 1.00 97.62 2 A 1 ATOM 9 C CA . VAL A 1 2 ? -2.525 8.932 -3.347 1.00 98.07 2 A 1 ATOM 10 C C . VAL A 1 2 ? -2.669 7.479 -3.773 1.00 98.34 2 A 1 ATOM 11 O O . VAL A 1 2 ? -2.637 6.561 -2.948 1.00 98.08 2 A 1 ATOM 12 C CB . VAL A 1 2 ? -3.908 9.602 -3.288 1.00 97.58 2 A 1 ATOM 13 C CG1 . VAL A 1 2 ? -4.828 8.844 -2.347 1.00 95.11 2 A 1 ATOM 14 C CG2 . VAL A 1 2 ? -3.777 11.052 -2.845 1.00 94.87 2 A 1 ATOM 15 N N . ILE A 1 3 ? -2.807 7.283 -5.068 1.00 98.09 3 A 1 ATOM 16 C CA . ILE A 1 3 ? -2.933 5.939 -5.619 1.00 98.13 3 A 1 ATOM 17 C C . ILE A 1 3 ? -1.695 5.120 -5.294 1.00 98.24 3 A 1 ATOM 18 O O . ILE A 1 3 ? -1.773 3.937 -4.952 1.00 98.16 3 A 1 ATOM 19 C CB . ILE A 1 3 ? -3.142 5.994 -7.143 1.00 98.12 3 A 1 ATOM 20 C CG1 . ILE A 1 3 ? -4.398 6.803 -7.490 1.00 96.95 3 A 1 ATOM 21 C CG2 . ILE A 1 3 ? -3.239 4.583 -7.716 1.00 96.62 3 A 1 ATOM 22 C CD1 . ILE A 1 3 ? -5.684 6.126 -7.059 1.00 94.61 3 A 1 ATOM 23 N N . VAL A 1 4 ? -0.559 5.757 -5.415 1.00 98.46 4 A 1 ATOM 24 C CA . VAL A 1 4 ? 0.710 5.099 -5.120 1.00 98.46 4 A 1 ATOM 25 C C . VAL A 1 4 ? 0.744 4.664 -3.662 1.00 98.53 4 A 1 ATOM 26 O O . VAL A 1 4 ? 1.170 3.553 -3.339 1.00 98.31 4 A 1 ATOM 27 C CB . VAL A 1 4 ? 1.898 6.033 -5.416 1.00 98.19 4 A 1 ATOM 28 C CG1 . VAL A 1 4 ? 3.212 5.354 -5.060 1.00 95.92 4 A 1 ATOM 29 C CG2 . VAL A 1 4 ? 1.891 6.441 -6.879 1.00 96.10 4 A 1 ATOM 30 N N . ALA A 1 5 ? 0.297 5.546 -2.796 1.00 98.28 5 A 1 ATOM 31 C CA . ALA A 1 5 ? 0.265 5.252 -1.369 1.00 98.24 5 A 1 ATOM 32 C C . ALA A 1 5 ? -0.656 4.071 -1.089 1.00 98.42 5 A 1 ATOM 33 O O . ALA A 1 5 ? -0.319 3.181 -0.305 1.00 98.23 5 A 1 ATOM 34 C CB . ALA A 1 5 ? -0.194 6.476 -0.589 1.00 97.98 5 A 1 ATOM 35 N N . VAL A 1 6 ? -1.788 4.070 -1.739 1.00 98.39 6 A 1 ATOM 36 C CA . VAL A 1 6 ? -2.757 2.991 -1.580 1.00 98.38 6 A 1 ATOM 37 C C . VAL A 1 6 ? -2.175 1.683 -2.088 1.00 98.52 6 A 1 ATOM 38 O O . VAL A 1 6 ? -2.323 0.633 -1.457 1.00 98.39 6 A 1 ATOM 39 C CB . VAL A 1 6 ? -4.060 3.310 -2.327 1.00 98.11 6 A 1 ATOM 40 C CG1 . VAL A 1 6 ? -5.019 2.129 -2.260 1.00 96.60 6 A 1 ATOM 41 C CG2 . VAL A 1 6 ? -4.715 4.546 -1.733 1.00 96.37 6 A 1 ATOM 42 N N . LEU A 1 7 ? -1.511 1.762 -3.222 1.00 98.39 7 A 1 ATOM 43 C CA . LEU A 1 7 ? -0.893 0.586 -3.818 1.00 98.38 7 A 1 ATOM 44 C C . LEU A 1 7 ? 0.170 0.015 -2.895 1.00 98.51 7 A 1 ATOM 45 O O . LEU A 1 7 ? 0.242 -1.195 -2.681 1.00 98.45 7 A 1 ATOM 46 C CB . LEU A 1 7 ? -0.274 0.946 -5.168 1.00 98.31 7 A 1 ATOM 47 C CG . LEU A 1 7 ? 0.205 -0.256 -5.971 1.00 95.97 7 A 1 ATOM 48 C CD1 . LEU A 1 7 ? -0.981 -1.092 -6.432 1.00 94.86 7 A 1 ATOM 49 C CD2 . LEU A 1 7 ? 1.030 0.193 -7.161 1.00 95.11 7 A 1 ATOM 50 N N . LEU A 1 8 ? 0.980 0.894 -2.359 1.00 98.33 8 A 1 ATOM 51 C CA . LEU A 1 8 ? 2.038 0.486 -1.446 1.00 98.24 8 A 1 ATOM 52 C C . LEU A 1 8 ? 1.448 -0.138 -0.194 1.00 98.35 8 A 1 ATOM 53 O O . LEU A 1 8 ? 1.934 -1.157 0.295 1.00 98.22 8 A 1 ATOM 54 C CB . LEU A 1 8 ? 2.902 1.693 -1.070 1.00 98.09 8 A 1 ATOM 55 C CG . LEU A 1 8 ? 3.873 2.133 -2.162 1.00 95.27 8 A 1 ATOM 56 C CD1 . LEU A 1 8 ? 4.454 3.501 -1.837 1.00 94.08 8 A 1 ATOM 57 C CD2 . LEU A 1 8 ? 4.994 1.114 -2.320 1.00 94.32 8 A 1 ATOM 58 N N . LEU A 1 9 ? 0.403 0.477 0.310 1.00 98.36 9 A 1 ATOM 59 C CA . LEU A 1 9 ? -0.267 -0.021 1.502 1.00 98.17 9 A 1 ATOM 60 C C . LEU A 1 9 ? -0.851 -1.397 1.241 1.00 98.29 9 A 1 ATOM 61 O O . LEU A 1 9 ? -0.723 -2.305 2.062 1.00 98.17 9 A 1 ATOM 62 C CB . LEU A 1 9 ? -1.369 0.942 1.930 1.00 97.98 9 A 1 ATOM 63 C CG . LEU A 1 9 ? -1.985 0.620 3.287 1.00 93.75 9 A 1 ATOM 64 C CD1 . LEU A 1 9 ? -0.978 0.851 4.402 1.00 92.30 9 A 1 ATOM 65 C CD2 . LEU A 1 9 ? -3.232 1.451 3.516 1.00 92.89 9 A 1 ATOM 66 N N . THR A 1 10 ? -1.473 -1.535 0.090 1.00 98.35 10 A 1 ATOM 67 C CA . THR A 1 10 ? -2.073 -2.804 -0.298 1.00 98.14 10 A 1 ATOM 68 C C . THR A 1 10 ? -1.005 -3.878 -0.418 1.00 98.19 10 A 1 ATOM 69 O O . THR A 1 10 ? -1.178 -4.999 0.066 1.00 97.91 10 A 1 ATOM 70 C CB . THR A 1 10 ? -2.804 -2.675 -1.635 1.00 97.75 10 A 1 ATOM 71 O OG1 . THR A 1 10 ? -3.762 -1.625 -1.554 1.00 95.29 10 A 1 ATOM 72 C CG2 . THR A 1 10 ? -3.517 -3.975 -1.981 1.00 95.39 10 A 1 ATOM 73 N N . ALA A 1 11 ? 0.095 -3.534 -1.066 1.00 98.39 11 A 1 ATOM 74 C CA . ALA A 1 11 ? 1.197 -4.467 -1.234 1.00 98.30 11 A 1 ATOM 75 C C . ALA A 1 11 ? 1.765 -4.862 0.119 1.00 98.38 11 A 1 ATOM 76 O O . ALA A 1 11 ? 2.085 -6.026 0.355 1.00 98.07 11 A 1 ATOM 77 C CB . ALA A 1 11 ? 2.288 -3.841 -2.093 1.00 98.06 11 A 1 ATOM 78 N N . CYS A 1 12 ? 1.881 -3.892 0.993 1.00 98.23 12 A 1 ATOM 79 C CA . CYS A 1 12 ? 2.401 -4.131 2.332 1.00 98.16 12 A 1 ATOM 80 C C . CYS A 1 12 ? 1.487 -5.080 3.091 1.00 98.15 12 A 1 ATOM 81 O O . CYS A 1 12 ? 1.943 -6.006 3.758 1.00 97.68 12 A 1 ATOM 82 C CB . CYS A 1 12 ? 2.536 -2.814 3.095 1.00 97.84 12 A 1 ATOM 83 S SG . CYS A 1 12 ? 3.368 -3.018 4.676 1.00 95.87 12 A 1 ATOM 84 N N . GLN A 1 13 ? 0.205 -4.846 2.967 1.00 98.20 13 A 1 ATOM 85 C CA . GLN A 1 13 ? -0.776 -5.688 3.634 1.00 98.22 13 A 1 ATOM 86 C C . GLN A 1 13 ? -0.809 -7.075 3.022 1.00 98.45 13 A 1 ATOM 87 O O . GLN A 1 13 ? -1.107 -8.054 3.702 1.00 97.98 13 A 1 ATOM 88 C CB . GLN A 1 13 ? -2.160 -5.058 3.547 1.00 97.88 13 A 1 ATOM 89 C CG . GLN A 1 13 ? -2.324 -3.875 4.470 1.00 95.86 13 A 1 ATOM 90 C CD . GLN A 1 13 ? -3.753 -3.398 4.525 1.00 93.43 13 A 1 ATOM 91 O OE1 . GLN A 1 13 ? -4.254 -2.801 3.581 1.00 87.94 13 A 1 ATOM 92 N NE2 . GLN A 1 13 ? -4.429 -3.666 5.623 1.00 87.75 13 A 1 ATOM 93 N N . LEU A 1 14 ? -0.498 -7.152 1.750 1.00 98.17 14 A 1 ATOM 94 C CA . LEU A 1 14 ? -0.471 -8.430 1.052 1.00 98.26 14 A 1 ATOM 95 C C . LEU A 1 14 ? 0.612 -9.328 1.624 1.00 98.38 14 A 1 ATOM 96 O O . LEU A 1 14 ? 0.380 -10.504 1.902 1.00 97.99 14 A 1 ATOM 97 C CB . LEU A 1 14 ? -0.230 -8.215 -0.440 1.00 98.04 14 A 1 ATOM 98 C CG . LEU A 1 14 ? -0.437 -9.466 -1.279 1.00 96.31 14 A 1 ATOM 99 C CD1 . LEU A 1 14 ? -1.908 -9.823 -1.355 1.00 93.54 14 A 1 ATOM 100 C CD2 . LEU A 1 14 ? 0.133 -9.274 -2.675 1.00 92.27 14 A 1 ATOM 101 N N . ILE A 1 15 ? 1.795 -8.772 1.784 1.00 98.15 15 A 1 ATOM 102 C CA . ILE A 1 15 ? 2.910 -9.521 2.337 1.00 97.86 15 A 1 ATOM 103 C C . ILE A 1 15 ? 2.748 -9.694 3.838 1.00 97.89 15 A 1 ATOM 104 O O . ILE A 1 15 ? 3.186 -10.692 4.415 1.00 97.49 15 A 1 ATOM 105 C CB . ILE A 1 15 ? 4.249 -8.832 2.032 1.00 97.51 15 A 1 ATOM 106 C CG1 . ILE A 1 15 ? 4.271 -7.408 2.572 1.00 95.81 15 A 1 ATOM 107 C CG2 . ILE A 1 15 ? 4.516 -8.841 0.540 1.00 94.88 15 A 1 ATOM 108 C CD1 . ILE A 1 15 ? 5.635 -6.769 2.509 1.00 90.06 15 A 1 ATOM 109 N N . THR A 1 16 ? 2.123 -8.710 4.448 1.00 97.63 16 A 1 ATOM 110 C CA . THR A 1 16 ? 1.877 -8.736 5.883 1.00 97.07 16 A 1 ATOM 111 C C . THR A 1 16 ? 0.427 -9.117 6.144 1.00 96.56 16 A 1 ATOM 112 O O . THR A 1 16 ? -0.477 -8.681 5.445 1.00 95.15 16 A 1 ATOM 113 C CB . THR A 1 16 ? 2.169 -7.373 6.520 1.00 96.03 16 A 1 ATOM 114 O OG1 . THR A 1 16 ? 3.474 -6.935 6.142 1.00 92.52 16 A 1 ATOM 115 C CG2 . THR A 1 16 ? 2.096 -7.457 8.035 1.00 91.74 16 A 1 ATOM 116 N N . ALA A 1 17 ? 0.217 -9.922 7.141 1.00 95.96 17 A 1 ATOM 117 C CA . ALA A 1 17 ? -1.134 -10.352 7.461 1.00 94.57 17 A 1 ATOM 118 C C . ALA A 1 17 ? -1.963 -9.204 8.022 1.00 92.98 17 A 1 ATOM 119 O O . ALA A 1 17 ? -1.390 -8.296 8.641 1.00 89.86 17 A 1 ATOM 120 C CB . ALA A 1 17 ? -1.106 -11.508 8.452 1.00 91.80 17 A 1 ATOM 121 O OXT . ALA A 1 17 ? -3.185 -9.192 7.810 1.00 82.63 17 A 1 #