# 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_spkb44293 # _entry.id spkb44293 # 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 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" "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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[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 LEU 2 1 n ALA 3 1 n VAL 4 1 n LEU 5 1 n LEU 6 1 n PHE 7 1 n ALA 8 1 n ALA 9 1 n LEU 10 1 n VAL 11 1 n ALA 12 1 n THR 13 1 n ALA 14 1 n TYR 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 @ 2025-07-07 13:27:24)" _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 93.84 _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 84.78 1 1 A LEU 2 2 88.69 1 2 A ALA 3 2 96.63 1 3 A VAL 4 2 96.94 1 4 A LEU 5 2 94.98 1 5 A LEU 6 2 94.73 1 6 A PHE 7 2 95.58 1 7 A ALA 8 2 97.85 1 8 A ALA 9 2 97.98 1 9 A LEU 10 2 95.81 1 10 A VAL 11 2 96.95 1 11 A ALA 12 2 97.85 1 12 A THR 13 2 95.52 1 13 A ALA 14 2 96.88 1 14 A TYR 15 2 91.01 1 15 A SER 16 2 86.83 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 ALA . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n THR . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n TYR . 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 ? -5.497 4.877 14.339 1.00 90.13 1 A 1 ATOM 2 C CA . MET A 1 1 ? -4.230 4.585 13.640 1.00 90.32 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.418 4.656 12.127 1.00 90.86 1 A 1 ATOM 4 O O . MET A 1 1 ? -5.501 4.385 11.615 1.00 89.54 1 A 1 ATOM 5 C CB . MET A 1 1 ? -3.713 3.192 14.010 1.00 84.39 1 A 1 ATOM 6 C CG . MET A 1 1 ? -3.125 3.140 15.419 1.00 80.85 1 A 1 ATOM 7 S SD . MET A 1 1 ? -4.389 3.134 16.679 1.00 80.08 1 A 1 ATOM 8 C CE . MET A 1 1 ? -3.375 3.099 18.146 1.00 72.03 1 A 1 ATOM 9 N N . LEU A 1 2 ? -3.355 5.017 11.402 1.00 89.55 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -3.405 5.094 9.946 1.00 93.30 2 A 1 ATOM 11 C C . LEU A 1 2 ? -2.158 4.471 9.314 1.00 96.04 2 A 1 ATOM 12 O O . LEU A 1 2 ? -2.017 4.458 8.091 1.00 95.22 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -3.587 6.555 9.512 1.00 90.48 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -2.417 7.510 9.712 1.00 84.07 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -1.939 7.497 11.162 1.00 82.20 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -1.272 7.192 8.769 1.00 78.69 2 A 1 ATOM 17 N N . ALA A 1 3 ? -1.278 3.951 10.151 1.00 95.86 3 A 1 ATOM 18 C CA . ALA A 1 3 ? -0.053 3.318 9.664 1.00 96.94 3 A 1 ATOM 19 C C . ALA A 1 3 ? -0.377 2.103 8.802 1.00 97.70 3 A 1 ATOM 20 O O . ALA A 1 3 ? 0.247 1.873 7.764 1.00 96.88 3 A 1 ATOM 21 C CB . ALA A 1 3 ? 0.827 2.911 10.844 1.00 95.76 3 A 1 ATOM 22 N N . VAL A 1 4 ? -1.371 1.328 9.228 1.00 97.50 4 A 1 ATOM 23 C CA . VAL A 1 4 ? -1.790 0.136 8.488 1.00 97.88 4 A 1 ATOM 24 C C . VAL A 1 4 ? -2.389 0.530 7.143 1.00 98.18 4 A 1 ATOM 25 O O . VAL A 1 4 ? -2.158 -0.130 6.128 1.00 97.88 4 A 1 ATOM 26 C CB . VAL A 1 4 ? -2.812 -0.680 9.299 1.00 97.44 4 A 1 ATOM 27 C CG1 . VAL A 1 4 ? -3.228 -1.923 8.530 1.00 94.85 4 A 1 ATOM 28 C CG2 . VAL A 1 4 ? -2.223 -1.068 10.650 1.00 94.85 4 A 1 ATOM 29 N N . LEU A 1 5 ? -3.158 1.610 7.131 1.00 96.86 5 A 1 ATOM 30 C CA . LEU A 1 5 ? -3.799 2.084 5.906 1.00 97.24 5 A 1 ATOM 31 C C . LEU A 1 5 ? -2.758 2.571 4.904 1.00 97.79 5 A 1 ATOM 32 O O . LEU A 1 5 ? -2.840 2.269 3.713 1.00 97.75 5 A 1 ATOM 33 C CB . LEU A 1 5 ? -4.768 3.217 6.242 1.00 97.04 5 A 1 ATOM 34 C CG . LEU A 1 5 ? -5.823 2.850 7.279 1.00 92.09 5 A 1 ATOM 35 C CD1 . LEU A 1 5 ? -6.625 4.089 7.664 1.00 90.66 5 A 1 ATOM 36 C CD2 . LEU A 1 5 ? -6.750 1.771 6.742 1.00 90.42 5 A 1 ATOM 37 N N . LEU A 1 6 ? -1.796 3.328 5.390 1.00 97.29 6 A 1 ATOM 38 C CA . LEU A 1 6 ? -0.742 3.860 4.533 1.00 97.41 6 A 1 ATOM 39 C C . LEU A 1 6 ? 0.110 2.741 3.948 1.00 97.85 6 A 1 ATOM 40 O O . LEU A 1 6 ? 0.386 2.708 2.747 1.00 97.89 6 A 1 ATOM 41 C CB . LEU A 1 6 ? 0.128 4.829 5.334 1.00 97.21 6 A 1 ATOM 42 C CG . LEU A 1 6 ? 0.160 6.242 4.769 1.00 91.34 6 A 1 ATOM 43 C CD1 . LEU A 1 6 ? 0.800 7.198 5.764 1.00 89.49 6 A 1 ATOM 44 C CD2 . LEU A 1 6 ? 0.912 6.266 3.453 1.00 89.36 6 A 1 ATOM 45 N N . PHE A 1 7 ? 0.519 1.824 4.803 1.00 97.32 7 A 1 ATOM 46 C CA . PHE A 1 7 ? 1.347 0.701 4.369 1.00 97.51 7 A 1 ATOM 47 C C . PHE A 1 7 ? 0.573 -0.209 3.421 1.00 98.04 7 A 1 ATOM 48 O O . PHE A 1 7 ? 1.088 -0.626 2.384 1.00 97.95 7 A 1 ATOM 49 C CB . PHE A 1 7 ? 1.815 -0.088 5.592 1.00 97.16 7 A 1 ATOM 50 C CG . PHE A 1 7 ? 3.032 -0.927 5.301 1.00 95.84 7 A 1 ATOM 51 C CD1 . PHE A 1 7 ? 4.274 -0.331 5.164 1.00 94.34 7 A 1 ATOM 52 C CD2 . PHE A 1 7 ? 2.924 -2.299 5.171 1.00 94.46 7 A 1 ATOM 53 C CE1 . PHE A 1 7 ? 5.400 -1.093 4.895 1.00 92.93 7 A 1 ATOM 54 C CE2 . PHE A 1 7 ? 4.049 -3.069 4.898 1.00 92.74 7 A 1 ATOM 55 C CZ . PHE A 1 7 ? 5.287 -2.467 4.758 1.00 93.14 7 A 1 ATOM 56 N N . ALA A 1 8 ? -0.669 -0.513 3.777 1.00 97.82 8 A 1 ATOM 57 C CA . ALA A 1 8 ? -1.502 -1.389 2.956 1.00 97.89 8 A 1 ATOM 58 C C . ALA A 1 8 ? -1.787 -0.762 1.597 1.00 98.19 8 A 1 ATOM 59 O O . ALA A 1 8 ? -1.778 -1.447 0.574 1.00 97.88 8 A 1 ATOM 60 C CB . ALA A 1 8 ? -2.813 -1.681 3.682 1.00 97.48 8 A 1 ATOM 61 N N . ALA A 1 9 ? -2.043 0.539 1.582 1.00 98.15 9 A 1 ATOM 62 C CA . ALA A 1 9 ? -2.333 1.242 0.338 1.00 98.04 9 A 1 ATOM 63 C C . ALA A 1 9 ? -1.127 1.231 -0.591 1.00 98.25 9 A 1 ATOM 64 O O . ALA A 1 9 ? -1.259 1.011 -1.794 1.00 97.81 9 A 1 ATOM 65 C CB . ALA A 1 9 ? -2.749 2.676 0.642 1.00 97.64 9 A 1 ATOM 66 N N . LEU A 1 10 ? 0.036 1.474 -0.033 1.00 97.81 10 A 1 ATOM 67 C CA . LEU A 1 10 ? 1.266 1.485 -0.818 1.00 97.75 10 A 1 ATOM 68 C C . LEU A 1 10 ? 1.560 0.104 -1.391 1.00 98.01 10 A 1 ATOM 69 O O . LEU A 1 10 ? 1.958 -0.026 -2.548 1.00 97.60 10 A 1 ATOM 70 C CB . LEU A 1 10 ? 2.433 1.945 0.054 1.00 97.41 10 A 1 ATOM 71 C CG . LEU A 1 10 ? 3.747 2.098 -0.699 1.00 93.62 10 A 1 ATOM 72 C CD1 . LEU A 1 10 ? 3.630 3.155 -1.779 1.00 92.26 10 A 1 ATOM 73 C CD2 . LEU A 1 10 ? 4.870 2.439 0.262 1.00 92.01 10 A 1 ATOM 74 N N . VAL A 1 11 ? 1.356 -0.921 -0.584 1.00 97.90 11 A 1 ATOM 75 C CA . VAL A 1 11 ? 1.596 -2.295 -1.022 1.00 97.73 11 A 1 ATOM 76 C C . VAL A 1 11 ? 0.569 -2.713 -2.069 1.00 97.82 11 A 1 ATOM 77 O O . VAL A 1 11 ? 0.897 -3.405 -3.036 1.00 97.55 11 A 1 ATOM 78 C CB . VAL A 1 11 ? 1.545 -3.259 0.172 1.00 97.07 11 A 1 ATOM 79 C CG1 . VAL A 1 11 ? 1.669 -4.702 -0.297 1.00 95.01 11 A 1 ATOM 80 C CG2 . VAL A 1 11 ? 2.656 -2.928 1.157 1.00 95.58 11 A 1 ATOM 81 N N . ALA A 1 12 ? -0.675 -2.289 -1.883 1.00 98.20 12 A 1 ATOM 82 C CA . ALA A 1 12 ? -1.746 -2.636 -2.812 1.00 97.98 12 A 1 ATOM 83 C C . ALA A 1 12 ? -1.482 -2.058 -4.196 1.00 98.13 12 A 1 ATOM 84 O O . ALA A 1 12 ? -1.665 -2.738 -5.205 1.00 97.54 12 A 1 ATOM 85 C CB . ALA A 1 12 ? -3.078 -2.124 -2.278 1.00 97.39 12 A 1 ATOM 86 N N . THR A 1 13 ? -1.049 -0.804 -4.255 1.00 97.92 13 A 1 ATOM 87 C CA . THR A 1 13 ? -0.783 -0.156 -5.539 1.00 97.60 13 A 1 ATOM 88 C C . THR A 1 13 ? 0.431 -0.775 -6.222 1.00 97.62 13 A 1 ATOM 89 O O . THR A 1 13 ? 0.494 -0.850 -7.448 1.00 96.39 13 A 1 ATOM 90 C CB . THR A 1 13 ? -0.564 1.353 -5.349 1.00 96.47 13 A 1 ATOM 91 O OG1 . THR A 1 13 ? -0.431 1.973 -6.629 1.00 91.53 13 A 1 ATOM 92 C CG2 . THR A 1 13 ? 0.689 1.629 -4.546 1.00 91.12 13 A 1 ATOM 93 N N . ALA A 1 14 ? 1.389 -1.223 -5.428 1.00 97.51 14 A 1 ATOM 94 C CA . ALA A 1 14 ? 2.590 -1.855 -5.966 1.00 97.18 14 A 1 ATOM 95 C C . ALA A 1 14 ? 2.295 -3.264 -6.466 1.00 97.22 14 A 1 ATOM 96 O O . ALA A 1 14 ? 2.919 -3.740 -7.416 1.00 96.14 14 A 1 ATOM 97 C CB . ALA A 1 14 ? 3.679 -1.900 -4.898 1.00 96.36 14 A 1 ATOM 98 N N . TYR A 1 15 ? 1.332 -3.927 -5.826 1.00 96.59 15 A 1 ATOM 99 C CA . TYR A 1 15 ? 0.957 -5.290 -6.197 1.00 95.37 15 A 1 ATOM 100 C C . TYR A 1 15 ? -0.288 -5.284 -7.085 1.00 94.52 15 A 1 ATOM 101 O O . TYR A 1 15 ? -1.264 -5.984 -6.814 1.00 91.43 15 A 1 ATOM 102 C CB . TYR A 1 15 ? 0.688 -6.122 -4.936 1.00 93.82 15 A 1 ATOM 103 C CG . TYR A 1 15 ? 1.951 -6.570 -4.237 1.00 91.77 15 A 1 ATOM 104 C CD1 . TYR A 1 15 ? 2.914 -5.657 -3.843 1.00 89.41 15 A 1 ATOM 105 C CD2 . TYR A 1 15 ? 2.174 -7.916 -3.966 1.00 88.79 15 A 1 ATOM 106 C CE1 . TYR A 1 15 ? 4.075 -6.059 -3.208 1.00 88.23 15 A 1 ATOM 107 C CE2 . TYR A 1 15 ? 3.328 -8.336 -3.324 1.00 87.47 15 A 1 ATOM 108 C CZ . TYR A 1 15 ? 4.274 -7.400 -2.946 1.00 87.79 15 A 1 ATOM 109 O OH . TYR A 1 15 ? 5.426 -7.808 -2.310 1.00 86.92 15 A 1 ATOM 110 N N . SER A 1 16 ? -0.241 -4.493 -8.149 1.00 94.06 16 A 1 ATOM 111 C CA . SER A 1 16 ? -1.379 -4.408 -9.066 1.00 91.76 16 A 1 ATOM 112 C C . SER A 1 16 ? -0.932 -4.655 -10.499 1.00 88.71 16 A 1 ATOM 113 O O . SER A 1 16 ? -1.426 -3.982 -11.419 1.00 83.82 16 A 1 ATOM 114 C CB . SER A 1 16 ? -2.042 -3.036 -8.938 1.00 87.69 16 A 1 ATOM 115 O OG . SER A 1 16 ? -1.173 -2.025 -9.370 1.00 81.12 16 A 1 ATOM 116 O OXT . SER A 1 16 ? -0.098 -5.556 -10.716 1.00 80.68 16 A 1 #