# 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_spkb33886 # _entry.id spkb33886 # 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" "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" "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 ARG 2 1 n VAL 3 1 n SER 4 1 n ALA 5 1 n LEU 6 1 n ALA 7 1 n PHE 8 1 n ALA 9 1 n ALA 10 1 n VAL 11 1 n LEU 12 1 n SER 13 1 n LEU 14 1 n VAL 15 1 n SER 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 @ 2025-07-03 18:11:16)" _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 94.20 _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 88.57 1 1 A ARG 2 2 87.26 1 2 A VAL 3 2 92.85 1 3 A SER 4 2 95.01 1 4 A ALA 5 2 97.26 1 5 A LEU 6 2 95.08 1 6 A ALA 7 2 97.59 1 7 A PHE 8 2 94.76 1 8 A ALA 9 2 97.47 1 9 A ALA 10 2 97.26 1 10 A VAL 11 2 96.99 1 11 A LEU 12 2 95.96 1 12 A SER 13 2 96.74 1 13 A LEU 14 2 95.63 1 14 A VAL 15 2 95.78 1 15 A SER 16 2 95.69 1 16 A ALA 17 2 89.08 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 MET . 1 A 1 A 2 1 n ARG . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n PHE . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n SER . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n SER . 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 . MET A 1 1 ? -12.854 -3.967 5.622 1.00 93.29 1 A 1 ATOM 2 C CA . MET A 1 1 ? -11.444 -3.923 6.063 1.00 93.54 1 A 1 ATOM 3 C C . MET A 1 1 ? -10.641 -2.959 5.193 1.00 94.32 1 A 1 ATOM 4 O O . MET A 1 1 ? -11.138 -2.456 4.193 1.00 92.09 1 A 1 ATOM 5 C CB . MET A 1 1 ? -10.850 -5.324 5.985 1.00 90.88 1 A 1 ATOM 6 C CG . MET A 1 1 ? -11.514 -6.252 6.986 1.00 87.47 1 A 1 ATOM 7 S SD . MET A 1 1 ? -10.966 -7.947 6.835 1.00 84.23 1 A 1 ATOM 8 C CE . MET A 1 1 ? -11.918 -8.702 8.139 1.00 72.71 1 A 1 ATOM 9 N N . ARG A 1 2 ? -9.408 -2.690 5.566 1.00 92.68 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -8.562 -1.730 4.855 1.00 94.91 2 A 1 ATOM 11 C C . ARG A 1 2 ? -7.506 -2.421 3.997 1.00 95.81 2 A 1 ATOM 12 O O . ARG A 1 2 ? -6.411 -1.897 3.813 1.00 94.28 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -7.888 -0.812 5.867 1.00 92.70 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -8.874 -0.082 6.765 1.00 88.26 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -8.135 0.514 7.940 1.00 86.64 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -9.045 1.187 8.865 1.00 82.19 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -8.749 1.415 10.133 1.00 81.75 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -7.595 1.016 10.643 1.00 75.10 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -9.611 2.047 10.902 1.00 75.50 2 A 1 ATOM 20 N N . VAL A 1 3 ? -7.816 -3.574 3.478 1.00 94.38 3 A 1 ATOM 21 C CA . VAL A 1 3 ? -6.872 -4.326 2.650 1.00 95.39 3 A 1 ATOM 22 C C . VAL A 1 3 ? -6.517 -3.546 1.388 1.00 96.42 3 A 1 ATOM 23 O O . VAL A 1 3 ? -5.349 -3.467 0.999 1.00 95.25 3 A 1 ATOM 24 C CB . VAL A 1 3 ? -7.454 -5.699 2.277 1.00 93.63 3 A 1 ATOM 25 C CG1 . VAL A 1 3 ? -6.448 -6.487 1.459 1.00 87.55 3 A 1 ATOM 26 C CG2 . VAL A 1 3 ? -7.840 -6.471 3.527 1.00 87.30 3 A 1 ATOM 27 N N . SER A 1 4 ? -7.528 -2.957 0.770 1.00 97.04 4 A 1 ATOM 28 C CA . SER A 1 4 ? -7.333 -2.177 -0.448 1.00 97.25 4 A 1 ATOM 29 C C . SER A 1 4 ? -6.500 -0.929 -0.181 1.00 97.52 4 A 1 ATOM 30 O O . SER A 1 4 ? -5.585 -0.600 -0.936 1.00 96.90 4 A 1 ATOM 31 C CB . SER A 1 4 ? -8.686 -1.791 -1.041 1.00 96.06 4 A 1 ATOM 32 O OG . SER A 1 4 ? -8.503 -1.133 -2.269 1.00 85.26 4 A 1 ATOM 33 N N . ALA A 1 5 ? -6.814 -0.233 0.893 1.00 97.01 5 A 1 ATOM 34 C CA . ALA A 1 5 ? -6.104 0.987 1.261 1.00 97.44 5 A 1 ATOM 35 C C . ALA A 1 5 ? -4.639 0.695 1.582 1.00 97.87 5 A 1 ATOM 36 O O . ALA A 1 5 ? -3.741 1.404 1.131 1.00 97.21 5 A 1 ATOM 37 C CB . ALA A 1 5 ? -6.790 1.642 2.452 1.00 96.75 5 A 1 ATOM 38 N N . LEU A 1 6 ? -4.410 -0.349 2.352 1.00 97.59 6 A 1 ATOM 39 C CA . LEU A 1 6 ? -3.053 -0.733 2.731 1.00 97.57 6 A 1 ATOM 40 C C . LEU A 1 6 ? -2.252 -1.174 1.514 1.00 97.88 6 A 1 ATOM 41 O O . LEU A 1 6 ? -1.080 -0.820 1.370 1.00 97.41 6 A 1 ATOM 42 C CB . LEU A 1 6 ? -3.104 -1.858 3.763 1.00 97.22 6 A 1 ATOM 43 C CG . LEU A 1 6 ? -3.389 -1.373 5.183 1.00 92.80 6 A 1 ATOM 44 C CD1 . LEU A 1 6 ? -3.825 -2.528 6.067 1.00 90.30 6 A 1 ATOM 45 C CD2 . LEU A 1 6 ? -2.149 -0.705 5.762 1.00 89.85 6 A 1 ATOM 46 N N . ALA A 1 7 ? -2.887 -1.934 0.645 1.00 97.42 7 A 1 ATOM 47 C CA . ALA A 1 7 ? -2.234 -2.417 -0.566 1.00 97.68 7 A 1 ATOM 48 C C . ALA A 1 7 ? -1.860 -1.256 -1.482 1.00 97.99 7 A 1 ATOM 49 O O . ALA A 1 7 ? -0.747 -1.201 -2.006 1.00 97.55 7 A 1 ATOM 50 C CB . ALA A 1 7 ? -3.155 -3.388 -1.289 1.00 97.31 7 A 1 ATOM 51 N N . PHE A 1 8 ? -2.782 -0.326 -1.663 1.00 97.16 8 A 1 ATOM 52 C CA . PHE A 1 8 ? -2.544 0.831 -2.519 1.00 97.15 8 A 1 ATOM 53 C C . PHE A 1 8 ? -1.433 1.705 -1.958 1.00 97.66 8 A 1 ATOM 54 O O . PHE A 1 8 ? -0.569 2.185 -2.694 1.00 97.39 8 A 1 ATOM 55 C CB . PHE A 1 8 ? -3.835 1.638 -2.665 1.00 96.65 8 A 1 ATOM 56 C CG . PHE A 1 8 ? -3.900 2.384 -3.972 1.00 95.16 8 A 1 ATOM 57 C CD1 . PHE A 1 8 ? -4.120 1.702 -5.157 1.00 92.96 8 A 1 ATOM 58 C CD2 . PHE A 1 8 ? -3.740 3.758 -4.004 1.00 93.21 8 A 1 ATOM 59 C CE1 . PHE A 1 8 ? -4.177 2.378 -6.365 1.00 91.90 8 A 1 ATOM 60 C CE2 . PHE A 1 8 ? -3.795 4.446 -5.211 1.00 91.51 8 A 1 ATOM 61 C CZ . PHE A 1 8 ? -4.013 3.755 -6.393 1.00 91.61 8 A 1 ATOM 62 N N . ALA A 1 9 ? -1.454 1.907 -0.646 1.00 97.44 9 A 1 ATOM 63 C CA . ALA A 1 9 ? -0.428 2.708 0.016 1.00 97.50 9 A 1 ATOM 64 C C . ALA A 1 9 ? 0.946 2.058 -0.127 1.00 97.99 9 A 1 ATOM 65 O O . ALA A 1 9 ? 1.945 2.741 -0.355 1.00 97.49 9 A 1 ATOM 66 C CB . ALA A 1 9 ? -0.780 2.874 1.489 1.00 96.92 9 A 1 ATOM 67 N N . ALA A 1 10 ? 0.987 0.746 0.006 1.00 97.30 10 A 1 ATOM 68 C CA . ALA A 1 10 ? 2.235 0.003 -0.119 1.00 97.26 10 A 1 ATOM 69 C C . ALA A 1 10 ? 2.800 0.107 -1.531 1.00 97.88 10 A 1 ATOM 70 O O . ALA A 1 10 ? 4.001 0.316 -1.712 1.00 97.26 10 A 1 ATOM 71 C CB . ALA A 1 10 ? 2.003 -1.455 0.250 1.00 96.59 10 A 1 ATOM 72 N N . VAL A 1 11 ? 1.938 -0.023 -2.522 1.00 97.82 11 A 1 ATOM 73 C CA . VAL A 1 11 ? 2.354 0.069 -3.919 1.00 97.99 11 A 1 ATOM 74 C C . VAL A 1 11 ? 2.886 1.464 -4.231 1.00 98.24 11 A 1 ATOM 75 O O . VAL A 1 11 ? 3.924 1.612 -4.881 1.00 97.79 11 A 1 ATOM 76 C CB . VAL A 1 11 ? 1.188 -0.273 -4.862 1.00 97.49 11 A 1 ATOM 77 C CG1 . VAL A 1 11 ? 1.583 -0.039 -6.313 1.00 94.70 11 A 1 ATOM 78 C CG2 . VAL A 1 11 ? 0.760 -1.717 -4.666 1.00 94.87 11 A 1 ATOM 79 N N . LEU A 1 12 ? 2.177 2.470 -3.765 1.00 98.14 12 A 1 ATOM 80 C CA . LEU A 1 12 ? 2.588 3.855 -3.981 1.00 97.91 12 A 1 ATOM 81 C C . LEU A 1 12 ? 3.955 4.121 -3.362 1.00 98.16 12 A 1 ATOM 82 O O . LEU A 1 12 ? 4.816 4.757 -3.975 1.00 97.86 12 A 1 ATOM 83 C CB . LEU A 1 12 ? 1.543 4.801 -3.382 1.00 97.44 12 A 1 ATOM 84 C CG . LEU A 1 12 ? 0.522 5.290 -4.404 1.00 94.12 12 A 1 ATOM 85 C CD1 . LEU A 1 12 ? -0.719 5.828 -3.710 1.00 92.06 12 A 1 ATOM 86 C CD2 . LEU A 1 12 ? 1.135 6.357 -5.291 1.00 91.97 12 A 1 ATOM 87 N N . SER A 1 13 ? 4.148 3.638 -2.156 1.00 98.36 13 A 1 ATOM 88 C CA . SER A 1 13 ? 5.415 3.811 -1.455 1.00 98.36 13 A 1 ATOM 89 C C . SER A 1 13 ? 6.541 3.085 -2.182 1.00 98.50 13 A 1 ATOM 90 O O . SER A 1 13 ? 7.656 3.594 -2.288 1.00 97.93 13 A 1 ATOM 91 C CB . SER A 1 13 ? 5.297 3.298 -0.023 1.00 97.91 13 A 1 ATOM 92 O OG . SER A 1 13 ? 6.419 3.703 0.732 1.00 89.38 13 A 1 ATOM 93 N N . LEU A 1 14 ? 6.239 1.909 -2.692 1.00 98.18 14 A 1 ATOM 94 C CA . LEU A 1 14 ? 7.219 1.107 -3.422 1.00 98.02 14 A 1 ATOM 95 C C . LEU A 1 14 ? 7.668 1.820 -4.690 1.00 98.18 14 A 1 ATOM 96 O O . LEU A 1 14 ? 8.859 1.850 -5.007 1.00 97.43 14 A 1 ATOM 97 C CB . LEU A 1 14 ? 6.618 -0.253 -3.780 1.00 97.64 14 A 1 ATOM 98 C CG . LEU A 1 14 ? 7.615 -1.220 -4.414 1.00 93.34 14 A 1 ATOM 99 C CD1 . LEU A 1 14 ? 8.565 -1.775 -3.358 1.00 91.36 14 A 1 ATOM 100 C CD2 . LEU A 1 14 ? 6.886 -2.356 -5.113 1.00 90.90 14 A 1 ATOM 101 N N . VAL A 1 15 ? 6.723 2.394 -5.409 1.00 98.03 15 A 1 ATOM 102 C CA . VAL A 1 15 ? 7.021 3.119 -6.642 1.00 97.70 15 A 1 ATOM 103 C C . VAL A 1 15 ? 7.842 4.369 -6.351 1.00 97.91 15 A 1 ATOM 104 O O . VAL A 1 15 ? 8.745 4.726 -7.114 1.00 97.00 15 A 1 ATOM 105 C CB . VAL A 1 15 ? 5.723 3.500 -7.378 1.00 96.48 15 A 1 ATOM 106 C CG1 . VAL A 1 15 ? 6.030 4.343 -8.611 1.00 91.25 15 A 1 ATOM 107 C CG2 . VAL A 1 15 ? 4.957 2.256 -7.788 1.00 92.10 15 A 1 ATOM 108 N N . SER A 1 16 ? 7.521 5.031 -5.261 1.00 97.78 16 A 1 ATOM 109 C CA . SER A 1 16 ? 8.231 6.242 -4.859 1.00 97.62 16 A 1 ATOM 110 C C . SER A 1 16 ? 9.643 5.930 -4.380 1.00 97.60 16 A 1 ATOM 111 O O . SER A 1 16 ? 10.551 6.746 -4.539 1.00 95.72 16 A 1 ATOM 112 C CB . SER A 1 16 ? 7.459 6.957 -3.751 1.00 96.41 16 A 1 ATOM 113 O OG . SER A 1 16 ? 6.211 7.420 -4.230 1.00 89.04 16 A 1 ATOM 114 N N . ALA A 1 17 ? 9.805 4.759 -3.789 1.00 94.85 17 A 1 ATOM 115 C CA . ALA A 1 17 ? 11.101 4.333 -3.261 1.00 92.69 17 A 1 ATOM 116 C C . ALA A 1 17 ? 12.085 4.083 -4.395 1.00 91.21 17 A 1 ATOM 117 O O . ALA A 1 17 ? 13.174 4.683 -4.389 1.00 87.40 17 A 1 ATOM 118 C CB . ALA A 1 17 ? 10.934 3.082 -2.406 1.00 88.56 17 A 1 ATOM 119 O OXT . ALA A 1 17 ? 11.786 3.271 -5.271 1.00 79.77 17 A 1 #