# 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_438 # _entry.id 438 # 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 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[C@@H](C(=O)O)N ? "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" "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" "C3 H7 N O3" 105.093 SER y SERINE C([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 LYS 2 1 n TRP 3 1 n LEU 4 1 n LEU 5 1 n LEU 6 1 n LEU 7 1 n GLY 8 1 n LEU 9 1 n VAL 10 1 n ALA 11 1 n LEU 12 1 n SER 13 1 n GLU 14 1 n CYS 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 @ 2025-06-01 12:45:48)" _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 93.97 _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 91.28 1 1 A LYS 2 2 90.88 1 2 A TRP 3 2 93.30 1 3 A LEU 4 2 96.31 1 4 A LEU 5 2 95.46 1 5 A LEU 6 2 95.70 1 6 A LEU 7 2 96.39 1 7 A GLY 8 2 98.12 1 8 A LEU 9 2 95.95 1 9 A VAL 10 2 97.59 1 10 A ALA 11 2 98.08 1 11 A LEU 12 2 95.64 1 12 A SER 13 2 95.68 1 13 A GLU 14 2 86.42 1 14 A CYS 15 2 88.39 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 TRP . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n GLY . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n SER . 13 A 13 A 14 1 n GLU . 14 A 14 A 15 1 n CYS . 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 ? -5.484 11.497 5.497 1.00 96.30 1 A 1 ATOM 2 C CA . MET A 1 1 ? -4.629 10.421 6.030 1.00 96.32 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.897 9.705 4.895 1.00 96.65 1 A 1 ATOM 4 O O . MET A 1 1 ? -4.440 9.546 3.805 1.00 95.23 1 A 1 ATOM 5 C CB . MET A 1 1 ? -5.474 9.411 6.800 1.00 94.02 1 A 1 ATOM 6 C CG . MET A 1 1 ? -6.215 10.046 7.979 1.00 89.48 1 A 1 ATOM 7 S SD . MET A 1 1 ? -5.095 10.667 9.229 1.00 86.61 1 A 1 ATOM 8 C CE . MET A 1 1 ? -6.257 11.375 10.375 1.00 75.63 1 A 1 ATOM 9 N N . LYS A 1 2 ? -2.664 9.267 5.153 1.00 96.96 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -1.856 8.566 4.158 1.00 97.07 2 A 1 ATOM 11 C C . LYS A 1 2 ? -1.490 7.153 4.610 1.00 97.34 2 A 1 ATOM 12 O O . LYS A 1 2 ? -0.608 6.525 4.033 1.00 96.91 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -0.588 9.364 3.865 1.00 96.27 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -0.849 10.612 3.042 1.00 91.04 2 A 1 ATOM 15 C CD . LYS A 1 2 ? 0.455 11.288 2.674 1.00 87.73 2 A 1 ATOM 16 C CE . LYS A 1 2 ? 0.221 12.457 1.742 1.00 81.03 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? 1.502 13.124 1.383 1.00 73.60 2 A 1 ATOM 18 N N . TRP A 1 3 ? -2.186 6.668 5.629 1.00 96.70 3 A 1 ATOM 19 C CA . TRP A 1 3 ? -1.923 5.332 6.151 1.00 97.32 3 A 1 ATOM 20 C C . TRP A 1 3 ? -2.310 4.258 5.137 1.00 97.86 3 A 1 ATOM 21 O O . TRP A 1 3 ? -1.762 3.158 5.143 1.00 97.25 3 A 1 ATOM 22 C CB . TRP A 1 3 ? -2.688 5.128 7.457 1.00 96.86 3 A 1 ATOM 23 C CG . TRP A 1 3 ? -4.154 5.389 7.331 1.00 94.74 3 A 1 ATOM 24 C CD1 . TRP A 1 3 ? -4.760 6.597 7.297 1.00 91.46 3 A 1 ATOM 25 C CD2 . TRP A 1 3 ? -5.199 4.407 7.217 1.00 93.89 3 A 1 ATOM 26 N NE1 . TRP A 1 3 ? -6.119 6.436 7.162 1.00 90.17 3 A 1 ATOM 27 C CE2 . TRP A 1 3 ? -6.412 5.100 7.112 1.00 93.18 3 A 1 ATOM 28 C CE3 . TRP A 1 3 ? -5.210 3.013 7.201 1.00 91.02 3 A 1 ATOM 29 C CZ2 . TRP A 1 3 ? -7.633 4.428 6.990 1.00 90.57 3 A 1 ATOM 30 C CZ3 . TRP A 1 3 ? -6.425 2.346 7.081 1.00 87.76 3 A 1 ATOM 31 C CH2 . TRP A 1 3 ? -7.620 3.056 6.968 1.00 87.46 3 A 1 ATOM 32 N N . LEU A 1 4 ? -3.236 4.584 4.251 1.00 98.14 4 A 1 ATOM 33 C CA . LEU A 1 4 ? -3.674 3.654 3.215 1.00 98.26 4 A 1 ATOM 34 C C . LEU A 1 4 ? -2.553 3.376 2.224 1.00 98.42 4 A 1 ATOM 35 O O . LEU A 1 4 ? -2.473 2.290 1.650 1.00 98.28 4 A 1 ATOM 36 C CB . LEU A 1 4 ? -4.888 4.226 2.486 1.00 98.16 4 A 1 ATOM 37 C CG . LEU A 1 4 ? -6.153 4.304 3.334 1.00 95.56 4 A 1 ATOM 38 C CD1 . LEU A 1 4 ? -7.251 5.037 2.580 1.00 91.82 4 A 1 ATOM 39 C CD2 . LEU A 1 4 ? -6.625 2.909 3.717 1.00 91.80 4 A 1 ATOM 40 N N . LEU A 1 5 ? -1.680 4.350 2.024 1.00 98.02 5 A 1 ATOM 41 C CA . LEU A 1 5 ? -0.554 4.193 1.109 1.00 98.04 5 A 1 ATOM 42 C C . LEU A 1 5 ? 0.407 3.126 1.617 1.00 98.19 5 A 1 ATOM 43 O O . LEU A 1 5 ? 0.942 2.334 0.837 1.00 98.15 5 A 1 ATOM 44 C CB . LEU A 1 5 ? 0.181 5.523 0.954 1.00 97.96 5 A 1 ATOM 45 C CG . LEU A 1 5 ? -0.656 6.616 0.295 1.00 93.08 5 A 1 ATOM 46 C CD1 . LEU A 1 5 ? 0.116 7.927 0.281 1.00 89.62 5 A 1 ATOM 47 C CD2 . LEU A 1 5 ? -1.035 6.217 -1.124 1.00 90.59 5 A 1 ATOM 48 N N . LEU A 1 6 ? 0.608 3.102 2.924 1.00 98.16 6 A 1 ATOM 49 C CA . LEU A 1 6 ? 1.490 2.111 3.535 1.00 98.11 6 A 1 ATOM 50 C C . LEU A 1 6 ? 0.904 0.715 3.382 1.00 98.27 6 A 1 ATOM 51 O O . LEU A 1 6 ? 1.618 -0.236 3.058 1.00 98.22 6 A 1 ATOM 52 C CB . LEU A 1 6 ? 1.699 2.436 5.017 1.00 97.89 6 A 1 ATOM 53 C CG . LEU A 1 6 ? 2.452 3.739 5.265 1.00 93.22 6 A 1 ATOM 54 C CD1 . LEU A 1 6 ? 2.473 4.055 6.757 1.00 90.40 6 A 1 ATOM 55 C CD2 . LEU A 1 6 ? 3.875 3.646 4.734 1.00 91.33 6 A 1 ATOM 56 N N . LEU A 1 7 ? -0.408 0.597 3.599 1.00 98.27 7 A 1 ATOM 57 C CA . LEU A 1 7 ? -1.092 -0.684 3.461 1.00 98.18 7 A 1 ATOM 58 C C . LEU A 1 7 ? -1.050 -1.155 2.015 1.00 98.38 7 A 1 ATOM 59 O O . LEU A 1 7 ? -0.891 -2.347 1.744 1.00 98.28 7 A 1 ATOM 60 C CB . LEU A 1 7 ? -2.541 -0.550 3.931 1.00 97.89 7 A 1 ATOM 61 C CG . LEU A 1 7 ? -2.694 -0.324 5.431 1.00 94.91 7 A 1 ATOM 62 C CD1 . LEU A 1 7 ? -4.156 -0.062 5.770 1.00 92.57 7 A 1 ATOM 63 C CD2 . LEU A 1 7 ? -2.182 -1.524 6.213 1.00 92.60 7 A 1 ATOM 64 N N . GLY A 1 8 ? -1.185 -0.217 1.092 1.00 98.00 8 A 1 ATOM 65 C CA . GLY A 1 8 ? -1.130 -0.543 -0.324 1.00 98.06 8 A 1 ATOM 66 C C . GLY A 1 8 ? 0.219 -1.108 -0.714 1.00 98.31 8 A 1 ATOM 67 O O . GLY A 1 8 ? 0.307 -2.054 -1.498 1.00 98.11 8 A 1 ATOM 68 N N . LEU A 1 9 ? 1.280 -0.526 -0.166 1.00 98.18 9 A 1 ATOM 69 C CA . LEU A 1 9 ? 2.638 -0.989 -0.437 1.00 98.18 9 A 1 ATOM 70 C C . LEU A 1 9 ? 2.845 -2.400 0.097 1.00 98.34 9 A 1 ATOM 71 O O . LEU A 1 9 ? 3.433 -3.248 -0.578 1.00 98.01 9 A 1 ATOM 72 C CB . LEU A 1 9 ? 3.650 -0.038 0.202 1.00 97.89 9 A 1 ATOM 73 C CG . LEU A 1 9 ? 5.105 -0.365 -0.125 1.00 94.10 9 A 1 ATOM 74 C CD1 . LEU A 1 9 ? 5.383 -0.133 -1.601 1.00 91.24 9 A 1 ATOM 75 C CD2 . LEU A 1 9 ? 6.041 0.487 0.722 1.00 91.65 9 A 1 ATOM 76 N N . VAL A 1 10 ? 2.358 -2.650 1.307 1.00 98.42 10 A 1 ATOM 77 C CA . VAL A 1 10 ? 2.478 -3.968 1.928 1.00 98.26 10 A 1 ATOM 78 C C . VAL A 1 10 ? 1.668 -4.993 1.149 1.00 98.26 10 A 1 ATOM 79 O O . VAL A 1 10 ? 2.125 -6.116 0.920 1.00 97.90 10 A 1 ATOM 80 C CB . VAL A 1 10 ? 2.019 -3.930 3.393 1.00 97.87 10 A 1 ATOM 81 C CG1 . VAL A 1 10 ? 2.023 -5.325 4.001 1.00 95.91 10 A 1 ATOM 82 C CG2 . VAL A 1 10 ? 2.920 -3.011 4.197 1.00 96.48 10 A 1 ATOM 83 N N . ALA A 1 11 ? 0.469 -4.608 0.735 1.00 98.27 11 A 1 ATOM 84 C CA . ALA A 1 11 ? -0.403 -5.500 -0.024 1.00 98.23 11 A 1 ATOM 85 C C . ALA A 1 11 ? 0.242 -5.893 -1.345 1.00 98.26 11 A 1 ATOM 86 O O . ALA A 1 11 ? 0.139 -7.040 -1.782 1.00 97.75 11 A 1 ATOM 87 C CB . ALA A 1 11 ? -1.747 -4.830 -0.274 1.00 97.90 11 A 1 ATOM 88 N N . LEU A 1 12 ? 0.915 -4.939 -1.981 1.00 98.29 12 A 1 ATOM 89 C CA . LEU A 1 12 ? 1.602 -5.202 -3.240 1.00 98.11 12 A 1 ATOM 90 C C . LEU A 1 12 ? 2.775 -6.148 -3.026 1.00 98.01 12 A 1 ATOM 91 O O . LEU A 1 12 ? 3.056 -7.003 -3.869 1.00 97.22 12 A 1 ATOM 92 C CB . LEU A 1 12 ? 2.098 -3.891 -3.846 1.00 97.78 12 A 1 ATOM 93 C CG . LEU A 1 12 ? 2.703 -4.039 -5.237 1.00 95.11 12 A 1 ATOM 94 C CD1 . LEU A 1 12 ? 1.637 -4.451 -6.240 1.00 90.45 12 A 1 ATOM 95 C CD2 . LEU A 1 12 ? 3.351 -2.732 -5.667 1.00 90.17 12 A 1 ATOM 96 N N . SER A 1 13 ? 3.461 -5.993 -1.911 1.00 97.88 13 A 1 ATOM 97 C CA . SER A 1 13 ? 4.600 -6.841 -1.570 1.00 97.70 13 A 1 ATOM 98 C C . SER A 1 13 ? 4.156 -8.273 -1.310 1.00 97.67 13 A 1 ATOM 99 O O . SER A 1 13 ? 4.826 -9.227 -1.712 1.00 96.45 13 A 1 ATOM 100 C CB . SER A 1 13 ? 5.319 -6.295 -0.339 1.00 96.73 13 A 1 ATOM 101 O OG . SER A 1 13 ? 6.469 -7.066 -0.058 1.00 87.67 13 A 1 ATOM 102 N N . GLU A 1 14 ? 3.017 -8.428 -0.632 1.00 95.32 14 A 1 ATOM 103 C CA . GLU A 1 14 ? 2.477 -9.755 -0.322 1.00 93.94 14 A 1 ATOM 104 C C . GLU A 1 14 ? 1.840 -10.385 -1.547 1.00 92.73 14 A 1 ATOM 105 O O . GLU A 1 14 ? 2.043 -11.574 -1.817 1.00 87.72 14 A 1 ATOM 106 C CB . GLU A 1 14 ? 1.447 -9.652 0.805 1.00 92.10 14 A 1 ATOM 107 C CG . GLU A 1 14 ? 2.091 -9.282 2.133 1.00 84.84 14 A 1 ATOM 108 C CD . GLU A 1 14 ? 1.065 -9.187 3.241 1.00 80.87 14 A 1 ATOM 109 O OE1 . GLU A 1 14 ? -0.114 -8.929 2.939 1.00 74.48 14 A 1 ATOM 110 O OE2 . GLU A 1 14 ? 1.435 -9.368 4.415 1.00 75.79 14 A 1 ATOM 111 N N . CYS A 1 15 ? 1.062 -9.581 -2.280 1.00 94.42 15 A 1 ATOM 112 C CA . CYS A 1 15 ? 0.383 -10.024 -3.499 1.00 93.47 15 A 1 ATOM 113 C C . CYS A 1 15 ? -0.573 -11.187 -3.215 1.00 92.57 15 A 1 ATOM 114 O O . CYS A 1 15 ? -1.698 -11.165 -3.731 1.00 88.61 15 A 1 ATOM 115 C CB . CYS A 1 15 ? 1.402 -10.432 -4.573 1.00 89.80 15 A 1 ATOM 116 S SG . CYS A 1 15 ? 0.655 -10.676 -6.184 1.00 82.18 15 A 1 ATOM 117 O OXT . CYS A 1 15 ? -0.191 -12.085 -2.462 1.00 77.70 15 A 1 #