# 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_444 # _entry.id 444 # 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" "C6 H15 N2 O2" 147.195 LYS y LYSINE C(CC[NH3+])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" "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 MET 1 1 n LYS 2 1 n LEU 3 1 n LEU 4 1 n VAL 5 1 n LEU 6 1 n ALA 7 1 n VAL 8 1 n LEU 9 1 n LEU 10 1 n THR 11 1 n VAL 12 1 n ALA 13 1 n ALA 14 1 n ALA 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 @ 2025-06-02 20:42:30)" _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 96.66 _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 90.28 1 1 A LYS 2 2 94.52 1 2 A LEU 3 2 97.34 1 3 A LEU 4 2 97.51 1 4 A VAL 5 2 98.36 1 5 A LEU 6 2 96.91 1 6 A ALA 7 2 98.62 1 7 A VAL 8 2 98.32 1 8 A LEU 9 2 97.58 1 9 A LEU 10 2 97.32 1 10 A THR 11 2 97.21 1 11 A VAL 12 2 98.18 1 12 A ALA 13 2 98.30 1 13 A ALA 14 2 98.19 1 14 A ALA 15 2 93.27 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 MET . 1 A 1 A 2 1 n LYS . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n THR . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n ALA . 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 . MET A 1 1 ? -1.784 10.979 8.370 1.00 95.14 1 A 1 ATOM 2 C CA . MET A 1 1 ? -2.693 10.740 7.230 1.00 95.54 1 A 1 ATOM 3 C C . MET A 1 1 ? -2.917 9.240 7.029 1.00 96.08 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.091 8.428 7.429 1.00 94.43 1 A 1 ATOM 5 C CB . MET A 1 1 ? -2.110 11.332 5.946 1.00 92.76 1 A 1 ATOM 6 C CG . MET A 1 1 ? -1.944 12.840 6.017 1.00 88.73 1 A 1 ATOM 7 S SD . MET A 1 1 ? -1.290 13.505 4.476 1.00 85.07 1 A 1 ATOM 8 C CE . MET A 1 1 ? -1.202 15.241 4.895 1.00 74.51 1 A 1 ATOM 9 N N . LYS A 1 2 ? -4.043 8.889 6.399 1.00 97.90 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -4.364 7.487 6.130 1.00 98.09 2 A 1 ATOM 11 C C . LYS A 1 2 ? -3.930 7.104 4.716 1.00 98.30 2 A 1 ATOM 12 O O . LYS A 1 2 ? -3.462 5.989 4.484 1.00 98.16 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -5.871 7.264 6.285 1.00 97.68 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -6.422 7.679 7.643 1.00 95.09 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -5.972 6.748 8.751 1.00 92.49 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -6.636 7.089 10.075 1.00 88.66 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -6.291 6.104 11.133 1.00 84.28 2 A 1 ATOM 18 N N . LEU A 1 3 ? -4.101 8.011 3.766 1.00 98.34 3 A 1 ATOM 19 C CA . LEU A 1 3 ? -3.745 7.774 2.364 1.00 98.54 3 A 1 ATOM 20 C C . LEU A 1 3 ? -2.259 7.435 2.223 1.00 98.66 3 A 1 ATOM 21 O O . LEU A 1 3 ? -1.880 6.518 1.492 1.00 98.39 3 A 1 ATOM 22 C CB . LEU A 1 3 ? -4.095 9.012 1.524 1.00 98.39 3 A 1 ATOM 23 C CG . LEU A 1 3 ? -4.444 8.718 0.066 1.00 97.10 3 A 1 ATOM 24 C CD1 . LEU A 1 3 ? -3.255 8.128 -0.685 1.00 95.12 3 A 1 ATOM 25 C CD2 . LEU A 1 3 ? -5.640 7.778 -0.005 1.00 94.22 3 A 1 ATOM 26 N N . LEU A 1 4 ? -1.411 8.179 2.925 1.00 98.67 4 A 1 ATOM 27 C CA . LEU A 1 4 ? 0.035 7.957 2.876 1.00 98.71 4 A 1 ATOM 28 C C . LEU A 1 4 ? 0.391 6.565 3.392 1.00 98.75 4 A 1 ATOM 29 O O . LEU A 1 4 ? 1.192 5.848 2.792 1.00 98.61 4 A 1 ATOM 30 C CB . LEU A 1 4 ? 0.766 9.028 3.703 1.00 98.63 4 A 1 ATOM 31 C CG . LEU A 1 4 ? 1.469 10.103 2.867 1.00 96.80 4 A 1 ATOM 32 C CD1 . LEU A 1 4 ? 2.581 9.467 2.039 1.00 94.99 4 A 1 ATOM 33 C CD2 . LEU A 1 4 ? 0.474 10.807 1.965 1.00 94.92 4 A 1 ATOM 34 N N . VAL A 1 5 ? -0.212 6.183 4.513 1.00 98.69 5 A 1 ATOM 35 C CA . VAL A 1 5 ? 0.047 4.873 5.111 1.00 98.70 5 A 1 ATOM 36 C C . VAL A 1 5 ? -0.375 3.765 4.151 1.00 98.74 5 A 1 ATOM 37 O O . VAL A 1 5 ? 0.332 2.764 3.992 1.00 98.61 5 A 1 ATOM 38 C CB . VAL A 1 5 ? -0.708 4.728 6.446 1.00 98.56 5 A 1 ATOM 39 C CG1 . VAL A 1 5 ? -0.472 3.349 7.041 1.00 97.71 5 A 1 ATOM 40 C CG2 . VAL A 1 5 ? -0.259 5.806 7.426 1.00 97.50 5 A 1 ATOM 41 N N . LEU A 1 6 ? -1.522 3.940 3.523 1.00 98.71 6 A 1 ATOM 42 C CA . LEU A 1 6 ? -2.040 2.949 2.581 1.00 98.70 6 A 1 ATOM 43 C C . LEU A 1 6 ? -1.095 2.799 1.392 1.00 98.78 6 A 1 ATOM 44 O O . LEU A 1 6 ? -0.823 1.696 0.928 1.00 98.73 6 A 1 ATOM 45 C CB . LEU A 1 6 ? -3.434 3.370 2.096 1.00 98.54 6 A 1 ATOM 46 C CG . LEU A 1 6 ? -4.459 2.237 2.109 1.00 94.78 6 A 1 ATOM 47 C CD1 . LEU A 1 6 ? -4.020 1.083 1.226 1.00 93.19 6 A 1 ATOM 48 C CD2 . LEU A 1 6 ? -4.686 1.765 3.540 1.00 93.85 6 A 1 ATOM 49 N N . ALA A 1 7 ? -0.589 3.924 0.897 1.00 98.65 7 A 1 ATOM 50 C CA . ALA A 1 7 ? 0.325 3.921 -0.244 1.00 98.65 7 A 1 ATOM 51 C C . ALA A 1 7 ? 1.598 3.138 0.082 1.00 98.73 7 A 1 ATOM 52 O O . ALA A 1 7 ? 2.081 2.351 -0.735 1.00 98.59 7 A 1 ATOM 53 C CB . ALA A 1 7 ? 0.671 5.355 -0.633 1.00 98.47 7 A 1 ATOM 54 N N . VAL A 1 8 ? 2.128 3.338 1.272 1.00 98.69 8 A 1 ATOM 55 C CA . VAL A 1 8 ? 3.340 2.641 1.697 1.00 98.67 8 A 1 ATOM 56 C C . VAL A 1 8 ? 3.074 1.146 1.815 1.00 98.74 8 A 1 ATOM 57 O O . VAL A 1 8 ? 3.885 0.322 1.382 1.00 98.62 8 A 1 ATOM 58 C CB . VAL A 1 8 ? 3.844 3.189 3.045 1.00 98.52 8 A 1 ATOM 59 C CG1 . VAL A 1 8 ? 5.045 2.391 3.533 1.00 97.61 8 A 1 ATOM 60 C CG2 . VAL A 1 8 ? 4.218 4.660 2.908 1.00 97.40 8 A 1 ATOM 61 N N . LEU A 1 9 ? 1.939 0.797 2.396 1.00 98.65 9 A 1 ATOM 62 C CA . LEU A 1 9 ? 1.571 -0.605 2.571 1.00 98.62 9 A 1 ATOM 63 C C . LEU A 1 9 ? 1.455 -1.305 1.222 1.00 98.70 9 A 1 ATOM 64 O O . LEU A 1 9 ? 1.911 -2.436 1.058 1.00 98.60 9 A 1 ATOM 65 C CB . LEU A 1 9 ? 0.239 -0.702 3.319 1.00 98.47 9 A 1 ATOM 66 C CG . LEU A 1 9 ? -0.149 -2.132 3.701 1.00 96.90 9 A 1 ATOM 67 C CD1 . LEU A 1 9 ? 0.808 -2.688 4.744 1.00 95.43 9 A 1 ATOM 68 C CD2 . LEU A 1 9 ? -1.574 -2.163 4.242 1.00 95.28 9 A 1 ATOM 69 N N . LEU A 1 10 ? 0.847 -0.632 0.258 1.00 98.72 10 A 1 ATOM 70 C CA . LEU A 1 10 ? 0.676 -1.193 -1.078 1.00 98.67 10 A 1 ATOM 71 C C . LEU A 1 10 ? 2.026 -1.406 -1.749 1.00 98.73 10 A 1 ATOM 72 O O . LEU A 1 10 ? 2.244 -2.411 -2.422 1.00 98.52 10 A 1 ATOM 73 C CB . LEU A 1 10 ? -0.187 -0.259 -1.929 1.00 98.46 10 A 1 ATOM 74 C CG . LEU A 1 10 ? -1.658 -0.215 -1.502 1.00 96.25 10 A 1 ATOM 75 C CD1 . LEU A 1 10 ? -2.380 0.900 -2.245 1.00 94.64 10 A 1 ATOM 76 C CD2 . LEU A 1 10 ? -2.335 -1.552 -1.772 1.00 94.60 10 A 1 ATOM 77 N N . THR A 1 11 ? 2.935 -0.462 -1.563 1.00 98.53 11 A 1 ATOM 78 C CA . THR A 1 11 ? 4.269 -0.554 -2.152 1.00 98.50 11 A 1 ATOM 79 C C . THR A 1 11 ? 5.013 -1.767 -1.603 1.00 98.57 11 A 1 ATOM 80 O O . THR A 1 11 ? 5.653 -2.506 -2.352 1.00 98.14 11 A 1 ATOM 81 C CB . THR A 1 11 ? 5.081 0.710 -1.856 1.00 98.12 11 A 1 ATOM 82 O OG1 . THR A 1 11 ? 4.394 1.849 -2.362 1.00 94.75 11 A 1 ATOM 83 C CG2 . THR A 1 11 ? 6.450 0.630 -2.525 1.00 93.83 11 A 1 ATOM 84 N N . VAL A 1 12 ? 4.926 -1.979 -0.299 1.00 98.73 12 A 1 ATOM 85 C CA . VAL A 1 12 ? 5.586 -3.115 0.341 1.00 98.67 12 A 1 ATOM 86 C C . VAL A 1 12 ? 4.979 -4.425 -0.136 1.00 98.71 12 A 1 ATOM 87 O O . VAL A 1 12 ? 5.694 -5.399 -0.390 1.00 98.43 12 A 1 ATOM 88 C CB . VAL A 1 12 ? 5.470 -3.024 1.871 1.00 98.38 12 A 1 ATOM 89 C CG1 . VAL A 1 12 ? 6.080 -4.259 2.522 1.00 97.02 12 A 1 ATOM 90 C CG2 . VAL A 1 12 ? 6.159 -1.770 2.377 1.00 97.35 12 A 1 ATOM 91 N N . ALA A 1 13 ? 3.661 -4.461 -0.244 1.00 98.51 13 A 1 ATOM 92 C CA . ALA A 1 13 ? 2.958 -5.661 -0.684 1.00 98.41 13 A 1 ATOM 93 C C . ALA A 1 13 ? 3.310 -6.008 -2.125 1.00 98.50 13 A 1 ATOM 94 O O . ALA A 1 13 ? 3.262 -7.175 -2.518 1.00 98.12 13 A 1 ATOM 95 C CB . ALA A 1 13 ? 1.448 -5.459 -0.558 1.00 97.96 13 A 1 ATOM 96 N N . ALA A 1 14 ? 3.653 -5.009 -2.920 1.00 98.49 14 A 1 ATOM 97 C CA . ALA A 1 14 ? 4.004 -5.205 -4.326 1.00 98.37 14 A 1 ATOM 98 C C . ALA A 1 14 ? 5.468 -5.603 -4.494 1.00 98.43 14 A 1 ATOM 99 O O . ALA A 1 14 ? 5.968 -5.698 -5.618 1.00 97.81 14 A 1 ATOM 100 C CB . ALA A 1 14 ? 3.717 -3.928 -5.117 1.00 97.84 14 A 1 ATOM 101 N N . ALA A 1 15 ? 6.160 -5.864 -3.387 1.00 97.28 15 A 1 ATOM 102 C CA . ALA A 1 15 ? 7.566 -6.227 -3.439 1.00 96.12 15 A 1 ATOM 103 C C . ALA A 1 15 ? 7.759 -7.640 -3.994 1.00 94.91 15 A 1 ATOM 104 O O . ALA A 1 15 ? 6.770 -8.276 -4.402 1.00 90.84 15 A 1 ATOM 105 C CB . ALA A 1 15 ? 8.170 -6.111 -2.040 1.00 94.16 15 A 1 ATOM 106 O OXT . ALA A 1 15 ? 8.892 -8.120 -4.045 1.00 86.33 15 A 1 #