# 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_spkb44294 # _entry.id spkb44294 # 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 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N ? "L-PEPTIDE LINKING" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)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 MET 1 1 n LEU 2 1 n ARG 3 1 n PHE 4 1 n ILE 5 1 n ALA 6 1 n ILE 7 1 n VAL 8 1 n ALA 9 1 n LEU 10 1 n ILE 11 1 n ALA 12 1 n THR 13 1 n VAL 14 1 n ASN 15 1 n ALA 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 @ 2025-07-06 11:01:27)" _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 94.78 _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 87.32 1 1 A LEU 2 2 94.22 1 2 A ARG 3 2 89.08 1 3 A PHE 4 2 94.98 1 4 A ILE 5 2 96.94 1 5 A ALA 6 2 98.26 1 6 A ILE 7 2 96.81 1 7 A VAL 8 2 97.51 1 8 A ALA 9 2 98.21 1 9 A LEU 10 2 96.62 1 10 A ILE 11 2 96.75 1 11 A ALA 12 2 98.24 1 12 A THR 13 2 96.30 1 13 A VAL 14 2 95.92 1 14 A ASN 15 2 94.32 1 15 A ALA 16 2 90.66 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 ARG . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n ALA . 6 A 6 A 7 1 n ILE . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n THR . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n ASN . 15 A 15 A 16 1 n ALA . 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 ? 4.031 14.523 2.995 1.00 90.92 1 A 1 ATOM 2 C CA . MET A 1 1 ? 4.107 13.047 3.024 1.00 92.89 1 A 1 ATOM 3 C C . MET A 1 1 ? 2.912 12.439 2.296 1.00 94.37 1 A 1 ATOM 4 O O . MET A 1 1 ? 1.819 12.384 2.842 1.00 92.86 1 A 1 ATOM 5 C CB . MET A 1 1 ? 4.098 12.554 4.464 1.00 88.30 1 A 1 ATOM 6 C CG . MET A 1 1 ? 5.277 13.091 5.254 1.00 83.66 1 A 1 ATOM 7 S SD . MET A 1 1 ? 5.245 12.511 6.953 1.00 82.49 1 A 1 ATOM 8 C CE . MET A 1 1 ? 6.552 13.512 7.649 1.00 73.05 1 A 1 ATOM 9 N N . LEU A 1 2 ? 3.111 12.009 1.068 1.00 94.67 2 A 1 ATOM 10 C CA . LEU A 1 2 ? 2.046 11.395 0.278 1.00 96.52 2 A 1 ATOM 11 C C . LEU A 1 2 ? 2.454 10.004 -0.203 1.00 97.20 2 A 1 ATOM 12 O O . LEU A 1 2 ? 1.666 9.066 -0.170 1.00 96.06 2 A 1 ATOM 13 C CB . LEU A 1 2 ? 1.701 12.289 -0.912 1.00 96.04 2 A 1 ATOM 14 C CG . LEU A 1 2 ? 0.790 13.455 -0.546 1.00 93.81 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? 1.598 14.720 -0.293 1.00 90.89 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -0.226 13.693 -1.642 1.00 88.56 2 A 1 ATOM 17 N N . ARG A 1 3 ? 3.682 9.884 -0.645 1.00 96.74 3 A 1 ATOM 18 C CA . ARG A 1 3 ? 4.189 8.602 -1.138 1.00 97.37 3 A 1 ATOM 19 C C . ARG A 1 3 ? 4.247 7.570 -0.017 1.00 97.78 3 A 1 ATOM 20 O O . ARG A 1 3 ? 4.065 6.381 -0.252 1.00 97.26 3 A 1 ATOM 21 C CB . ARG A 1 3 ? 5.577 8.791 -1.751 1.00 96.35 3 A 1 ATOM 22 C CG . ARG A 1 3 ? 5.480 9.280 -3.185 1.00 91.37 3 A 1 ATOM 23 C CD . ARG A 1 3 ? 6.840 9.523 -3.788 1.00 89.59 3 A 1 ATOM 24 N NE . ARG A 1 3 ? 6.732 9.740 -5.227 1.00 83.34 3 A 1 ATOM 25 C CZ . ARG A 1 3 ? 7.679 10.304 -5.962 1.00 81.69 3 A 1 ATOM 26 N NH1 . ARG A 1 3 ? 8.806 10.714 -5.408 1.00 74.17 3 A 1 ATOM 27 N NH2 . ARG A 1 3 ? 7.497 10.456 -7.264 1.00 74.21 3 A 1 ATOM 28 N N . PHE A 1 4 ? 4.477 8.026 1.196 1.00 97.42 4 A 1 ATOM 29 C CA . PHE A 1 4 ? 4.537 7.133 2.346 1.00 97.92 4 A 1 ATOM 30 C C . PHE A 1 4 ? 3.157 6.558 2.640 1.00 98.29 4 A 1 ATOM 31 O O . PHE A 1 4 ? 3.015 5.376 2.941 1.00 97.96 4 A 1 ATOM 32 C CB . PHE A 1 4 ? 5.062 7.893 3.559 1.00 97.58 4 A 1 ATOM 33 C CG . PHE A 1 4 ? 5.875 7.008 4.463 1.00 95.40 4 A 1 ATOM 34 C CD1 . PHE A 1 4 ? 7.203 6.733 4.176 1.00 92.96 4 A 1 ATOM 35 C CD2 . PHE A 1 4 ? 5.301 6.451 5.594 1.00 92.91 4 A 1 ATOM 36 C CE1 . PHE A 1 4 ? 7.952 5.912 5.006 1.00 92.05 4 A 1 ATOM 37 C CE2 . PHE A 1 4 ? 6.044 5.623 6.429 1.00 91.17 4 A 1 ATOM 38 C CZ . PHE A 1 4 ? 7.372 5.354 6.136 1.00 91.11 4 A 1 ATOM 39 N N . ILE A 1 5 ? 2.146 7.396 2.526 1.00 98.10 5 A 1 ATOM 40 C CA . ILE A 1 5 ? 0.768 6.965 2.764 1.00 97.99 5 A 1 ATOM 41 C C . ILE A 1 5 ? 0.344 5.959 1.700 1.00 98.15 5 A 1 ATOM 42 O O . ILE A 1 5 ? -0.386 5.010 1.979 1.00 97.93 5 A 1 ATOM 43 C CB . ILE A 1 5 ? -0.178 8.176 2.757 1.00 97.73 5 A 1 ATOM 44 C CG1 . ILE A 1 5 ? 0.199 9.140 3.888 1.00 96.33 5 A 1 ATOM 45 C CG2 . ILE A 1 5 ? -1.626 7.717 2.924 1.00 95.82 5 A 1 ATOM 46 C CD1 . ILE A 1 5 ? -0.431 10.502 3.738 1.00 93.48 5 A 1 ATOM 47 N N . ALA A 1 6 ? 0.792 6.176 0.482 1.00 98.31 6 A 1 ATOM 48 C CA . ALA A 1 6 ? 0.451 5.288 -0.626 1.00 98.34 6 A 1 ATOM 49 C C . ALA A 1 6 ? 1.025 3.892 -0.397 1.00 98.41 6 A 1 ATOM 50 O O . ALA A 1 6 ? 0.391 2.889 -0.717 1.00 98.10 6 A 1 ATOM 51 C CB . ALA A 1 6 ? 0.986 5.868 -1.926 1.00 98.14 6 A 1 ATOM 52 N N . ILE A 1 7 ? 2.208 3.840 0.158 1.00 98.37 7 A 1 ATOM 53 C CA . ILE A 1 7 ? 2.863 2.566 0.437 1.00 98.33 7 A 1 ATOM 54 C C . ILE A 1 7 ? 2.114 1.820 1.532 1.00 98.43 7 A 1 ATOM 55 O O . ILE A 1 7 ? 1.910 0.608 1.445 1.00 98.25 7 A 1 ATOM 56 C CB . ILE A 1 7 ? 4.325 2.792 0.855 1.00 98.15 7 A 1 ATOM 57 C CG1 . ILE A 1 7 ? 5.124 3.393 -0.302 1.00 96.26 7 A 1 ATOM 58 C CG2 . ILE A 1 7 ? 4.960 1.471 1.286 1.00 96.06 7 A 1 ATOM 59 C CD1 . ILE A 1 7 ? 6.415 4.040 0.153 1.00 90.64 7 A 1 ATOM 60 N N . VAL A 1 8 ? 1.706 2.537 2.545 1.00 98.18 8 A 1 ATOM 61 C CA . VAL A 1 8 ? 0.974 1.939 3.661 1.00 98.08 8 A 1 ATOM 62 C C . VAL A 1 8 ? -0.358 1.383 3.175 1.00 98.20 8 A 1 ATOM 63 O O . VAL A 1 8 ? -0.781 0.303 3.586 1.00 98.12 8 A 1 ATOM 64 C CB . VAL A 1 8 ? 0.736 2.971 4.771 1.00 97.72 8 A 1 ATOM 65 C CG1 . VAL A 1 8 ? -0.073 2.363 5.904 1.00 96.11 8 A 1 ATOM 66 C CG2 . VAL A 1 8 ? 2.065 3.490 5.296 1.00 96.13 8 A 1 ATOM 67 N N . ALA A 1 9 ? -1.014 2.126 2.303 1.00 98.30 9 A 1 ATOM 68 C CA . ALA A 1 9 ? -2.305 1.711 1.764 1.00 98.22 9 A 1 ATOM 69 C C . ALA A 1 9 ? -2.153 0.468 0.895 1.00 98.35 9 A 1 ATOM 70 O O . ALA A 1 9 ? -3.010 -0.413 0.904 1.00 98.14 9 A 1 ATOM 71 C CB . ALA A 1 9 ? -2.909 2.845 0.950 1.00 98.03 9 A 1 ATOM 72 N N . LEU A 1 10 ? -1.076 0.404 0.151 1.00 98.27 10 A 1 ATOM 73 C CA . LEU A 1 10 ? -0.815 -0.732 -0.731 1.00 98.19 10 A 1 ATOM 74 C C . LEU A 1 10 ? -0.587 -1.997 0.085 1.00 98.37 10 A 1 ATOM 75 O O . LEU A 1 10 ? -1.080 -3.069 -0.264 1.00 98.04 10 A 1 ATOM 76 C CB . LEU A 1 10 ? 0.401 -0.432 -1.604 1.00 97.94 10 A 1 ATOM 77 C CG . LEU A 1 10 ? 0.590 -1.443 -2.729 1.00 95.25 10 A 1 ATOM 78 C CD1 . LEU A 1 10 ? 0.921 -0.727 -4.032 1.00 93.26 10 A 1 ATOM 79 C CD2 . LEU A 1 10 ? 1.700 -2.424 -2.386 1.00 93.61 10 A 1 ATOM 80 N N . ILE A 1 11 ? 0.139 -1.875 1.159 1.00 98.29 11 A 1 ATOM 81 C CA . ILE A 1 11 ? 0.414 -3.015 2.027 1.00 98.11 11 A 1 ATOM 82 C C . ILE A 1 11 ? -0.859 -3.450 2.737 1.00 98.21 11 A 1 ATOM 83 O O . ILE A 1 11 ? -1.092 -4.645 2.941 1.00 97.98 11 A 1 ATOM 84 C CB . ILE A 1 11 ? 1.489 -2.655 3.060 1.00 97.77 11 A 1 ATOM 85 C CG1 . ILE A 1 11 ? 2.810 -2.322 2.365 1.00 95.94 11 A 1 ATOM 86 C CG2 . ILE A 1 11 ? 1.696 -3.822 4.028 1.00 96.02 11 A 1 ATOM 87 C CD1 . ILE A 1 11 ? 3.756 -1.542 3.256 1.00 91.69 11 A 1 ATOM 88 N N . ALA A 1 12 ? -1.668 -2.489 3.104 1.00 98.43 12 A 1 ATOM 89 C CA . ALA A 1 12 ? -2.921 -2.768 3.800 1.00 98.31 12 A 1 ATOM 90 C C . ALA A 1 12 ? -3.891 -3.521 2.902 1.00 98.42 12 A 1 ATOM 91 O O . ALA A 1 12 ? -4.605 -4.406 3.363 1.00 98.06 12 A 1 ATOM 92 C CB . ALA A 1 12 ? -3.554 -1.467 4.267 1.00 97.96 12 A 1 ATOM 93 N N . THR A 1 13 ? -3.919 -3.171 1.619 1.00 98.31 13 A 1 ATOM 94 C CA . THR A 1 13 ? -4.838 -3.809 0.679 1.00 98.09 13 A 1 ATOM 95 C C . THR A 1 13 ? -4.406 -5.242 0.391 1.00 98.14 13 A 1 ATOM 96 O O . THR A 1 13 ? -5.239 -6.132 0.244 1.00 97.22 13 A 1 ATOM 97 C CB . THR A 1 13 ? -4.931 -3.001 -0.625 1.00 97.42 13 A 1 ATOM 98 O OG1 . THR A 1 13 ? -6.050 -3.480 -1.377 1.00 92.48 13 A 1 ATOM 99 C CG2 . THR A 1 13 ? -3.685 -3.140 -1.471 1.00 92.45 13 A 1 ATOM 100 N N . VAL A 1 14 ? -3.114 -5.466 0.321 1.00 97.87 14 A 1 ATOM 101 C CA . VAL A 1 14 ? -2.578 -6.804 0.077 1.00 97.71 14 A 1 ATOM 102 C C . VAL A 1 14 ? -2.705 -7.654 1.330 1.00 97.90 14 A 1 ATOM 103 O O . VAL A 1 14 ? -3.051 -8.838 1.261 1.00 96.95 14 A 1 ATOM 104 C CB . VAL A 1 14 ? -1.109 -6.731 -0.352 1.00 96.76 14 A 1 ATOM 105 C CG1 . VAL A 1 14 ? -0.540 -8.127 -0.530 1.00 91.78 14 A 1 ATOM 106 C CG2 . VAL A 1 14 ? -0.973 -5.943 -1.640 1.00 92.44 14 A 1 ATOM 107 N N . ASN A 1 15 ? -2.437 -7.048 2.463 1.00 97.29 15 A 1 ATOM 108 C CA . ASN A 1 15 ? -2.519 -7.734 3.748 1.00 97.24 15 A 1 ATOM 109 C C . ASN A 1 15 ? -3.842 -7.400 4.436 1.00 97.37 15 A 1 ATOM 110 O O . ASN A 1 15 ? -3.861 -6.999 5.596 1.00 96.67 15 A 1 ATOM 111 C CB . ASN A 1 15 ? -1.345 -7.305 4.627 1.00 96.51 15 A 1 ATOM 112 C CG . ASN A 1 15 ? -0.678 -8.494 5.279 1.00 93.58 15 A 1 ATOM 113 O OD1 . ASN A 1 15 ? -1.041 -9.631 5.046 1.00 88.32 15 A 1 ATOM 114 N ND2 . ASN A 1 15 ? 0.323 -8.229 6.105 1.00 87.56 15 A 1 ATOM 115 N N . ALA A 1 16 ? -4.923 -7.582 3.683 1.00 95.29 16 A 1 ATOM 116 C CA . ALA A 1 16 ? -6.255 -7.249 4.189 1.00 93.57 16 A 1 ATOM 117 C C . ALA A 1 16 ? -6.471 -7.741 5.621 1.00 92.48 16 A 1 ATOM 118 O O . ALA A 1 16 ? -5.787 -8.684 6.055 1.00 88.51 16 A 1 ATOM 119 C CB . ALA A 1 16 ? -7.320 -7.840 3.275 1.00 90.61 16 A 1 ATOM 120 O OXT . ALA A 1 16 ? -7.322 -7.162 6.324 1.00 83.51 16 A 1 #