# 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_spkb29273 # _entry.id spkb29273 # 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" "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" "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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "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 PRO 2 1 n SER 3 1 n SER 4 1 n SER 5 1 n ALA 6 1 n LEU 7 1 n LEU 8 1 n CYS 9 1 n CYS 10 1 n LEU 11 1 n VAL 12 1 n PHE 13 1 n LEU 14 1 n ALA 15 1 n GLY 16 1 n VAL 17 1 n ALA 18 1 n ALA 19 # _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 @ 2025-07-02 18:46:17)" _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 91.61 _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 75.22 1 1 A PRO 2 2 79.53 1 2 A SER 3 2 83.19 1 3 A SER 4 2 88.81 1 4 A SER 5 2 90.70 1 5 A ALA 6 2 94.89 1 6 A LEU 7 2 92.91 1 7 A LEU 8 2 94.06 1 8 A CYS 9 2 95.40 1 9 A CYS 10 2 95.03 1 10 A LEU 11 2 93.97 1 11 A VAL 12 2 96.17 1 12 A PHE 13 2 94.77 1 13 A LEU 14 2 94.29 1 14 A ALA 15 2 97.24 1 15 A GLY 16 2 97.32 1 16 A VAL 17 2 95.13 1 17 A ALA 18 2 95.67 1 18 A ALA 19 2 90.94 1 19 # _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 PRO . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n ALA . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n CYS . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n PHE . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n GLY . 16 A 16 A 17 1 n VAL . 17 A 17 A 18 1 n ALA . 18 A 18 A 19 1 n ALA . 19 A 19 # _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 ? -14.472 2.884 10.264 1.00 80.27 1 A 1 ATOM 2 C CA . MET A 1 1 ? -13.651 2.268 9.202 1.00 81.15 1 A 1 ATOM 3 C C . MET A 1 1 ? -12.275 2.930 9.172 1.00 83.53 1 A 1 ATOM 4 O O . MET A 1 1 ? -12.197 4.126 8.887 1.00 80.59 1 A 1 ATOM 5 C CB . MET A 1 1 ? -14.340 2.429 7.842 1.00 76.11 1 A 1 ATOM 6 C CG . MET A 1 1 ? -15.409 1.368 7.616 1.00 72.94 1 A 1 ATOM 7 S SD . MET A 1 1 ? -16.229 1.582 6.019 1.00 66.86 1 A 1 ATOM 8 C CE . MET A 1 1 ? -16.823 -0.090 5.764 1.00 60.31 1 A 1 ATOM 9 N N . PRO A 1 2 ? -11.193 2.209 9.479 1.00 79.74 2 A 1 ATOM 10 C CA . PRO A 1 2 ? -9.842 2.774 9.480 1.00 83.29 2 A 1 ATOM 11 C C . PRO A 1 2 ? -9.299 2.888 8.049 1.00 86.16 2 A 1 ATOM 12 O O . PRO A 1 2 ? -8.762 1.930 7.500 1.00 80.27 2 A 1 ATOM 13 C CB . PRO A 1 2 ? -9.042 1.798 10.342 1.00 77.51 2 A 1 ATOM 14 C CG . PRO A 1 2 ? -9.741 0.473 10.178 1.00 73.46 2 A 1 ATOM 15 C CD . PRO A 1 2 ? -11.201 0.824 9.896 1.00 76.29 2 A 1 ATOM 16 N N . SER A 1 3 ? -9.426 4.066 7.452 1.00 85.08 3 A 1 ATOM 17 C CA . SER A 1 3 ? -8.862 4.356 6.127 1.00 87.11 3 A 1 ATOM 18 C C . SER A 1 3 ? -7.339 4.526 6.182 1.00 88.99 3 A 1 ATOM 19 O O . SER A 1 3 ? -6.660 4.452 5.159 1.00 84.83 3 A 1 ATOM 20 C CB . SER A 1 3 ? -9.513 5.617 5.553 1.00 81.78 3 A 1 ATOM 21 O OG . SER A 1 3 ? -10.226 5.322 4.377 1.00 71.36 3 A 1 ATOM 22 N N . SER A 1 4 ? -6.789 4.741 7.388 1.00 89.49 4 A 1 ATOM 23 C CA . SER A 1 4 ? -5.354 4.967 7.608 1.00 91.78 4 A 1 ATOM 24 C C . SER A 1 4 ? -4.500 3.767 7.194 1.00 93.56 4 A 1 ATOM 25 O O . SER A 1 4 ? -3.374 3.943 6.730 1.00 91.02 4 A 1 ATOM 26 C CB . SER A 1 4 ? -5.104 5.297 9.075 1.00 88.54 4 A 1 ATOM 27 O OG . SER A 1 4 ? -5.865 6.426 9.461 1.00 78.50 4 A 1 ATOM 28 N N . SER A 1 5 ? -5.026 2.545 7.319 1.00 91.74 5 A 1 ATOM 29 C CA . SER A 1 5 ? -4.305 1.331 6.921 1.00 93.45 5 A 1 ATOM 30 C C . SER A 1 5 ? -4.044 1.286 5.415 1.00 95.03 5 A 1 ATOM 31 O O . SER A 1 5 ? -2.991 0.821 4.982 1.00 93.32 5 A 1 ATOM 32 C CB . SER A 1 5 ? -5.087 0.091 7.340 1.00 90.51 5 A 1 ATOM 33 O OG . SER A 1 5 ? -5.118 -0.020 8.743 1.00 80.14 5 A 1 ATOM 34 N N . ALA A 1 6 ? -4.982 1.791 4.619 1.00 93.74 6 A 1 ATOM 35 C CA . ALA A 1 6 ? -4.823 1.851 3.165 1.00 95.07 6 A 1 ATOM 36 C C . ALA A 1 6 ? -3.713 2.830 2.765 1.00 96.32 6 A 1 ATOM 37 O O . ALA A 1 6 ? -2.910 2.528 1.882 1.00 95.43 6 A 1 ATOM 38 C CB . ALA A 1 6 ? -6.159 2.238 2.530 1.00 93.90 6 A 1 ATOM 39 N N . LEU A 1 7 ? -3.636 3.982 3.448 1.00 94.45 7 A 1 ATOM 40 C CA . LEU A 1 7 ? -2.587 4.976 3.211 1.00 94.99 7 A 1 ATOM 41 C C . LEU A 1 7 ? -1.208 4.418 3.560 1.00 95.84 7 A 1 ATOM 42 O O . LEU A 1 7 ? -0.268 4.570 2.779 1.00 95.57 7 A 1 ATOM 43 C CB . LEU A 1 7 ? -2.878 6.236 4.035 1.00 94.92 7 A 1 ATOM 44 C CG . LEU A 1 7 ? -3.997 7.101 3.458 1.00 90.97 7 A 1 ATOM 45 C CD1 . LEU A 1 7 ? -4.445 8.127 4.487 1.00 89.00 7 A 1 ATOM 46 C CD2 . LEU A 1 7 ? -3.529 7.822 2.198 1.00 87.55 7 A 1 ATOM 47 N N . LEU A 1 8 ? -1.096 3.737 4.697 1.00 95.89 8 A 1 ATOM 48 C CA . LEU A 1 8 ? 0.166 3.133 5.136 1.00 96.22 8 A 1 ATOM 49 C C . LEU A 1 8 ? 0.631 2.058 4.153 1.00 96.80 8 A 1 ATOM 50 O O . LEU A 1 8 ? 1.792 2.040 3.748 1.00 96.68 8 A 1 ATOM 51 C CB . LEU A 1 8 ? -0.010 2.542 6.539 1.00 95.99 8 A 1 ATOM 52 C CG . LEU A 1 8 ? 1.313 2.406 7.293 1.00 91.72 8 A 1 ATOM 53 C CD1 . LEU A 1 8 ? 1.664 3.709 8.010 1.00 89.94 8 A 1 ATOM 54 C CD2 . LEU A 1 8 ? 1.231 1.275 8.306 1.00 89.20 8 A 1 ATOM 55 N N . CYS A 1 9 ? -0.277 1.181 3.745 1.00 96.09 9 A 1 ATOM 56 C CA . CYS A 1 9 ? 0.034 0.103 2.802 1.00 96.35 9 A 1 ATOM 57 C C . CYS A 1 9 ? 0.461 0.663 1.438 1.00 96.96 9 A 1 ATOM 58 O O . CYS A 1 9 ? 1.423 0.180 0.841 1.00 96.52 9 A 1 ATOM 59 C CB . CYS A 1 9 ? -1.188 -0.814 2.677 1.00 95.55 9 A 1 ATOM 60 S SG . CYS A 1 9 ? -0.729 -2.406 1.961 1.00 90.96 9 A 1 ATOM 61 N N . CYS A 1 10 ? -0.226 1.701 0.969 1.00 95.32 10 A 1 ATOM 62 C CA . CYS A 1 10 ? 0.098 2.353 -0.302 1.00 95.76 10 A 1 ATOM 63 C C . CYS A 1 10 ? 1.480 3.020 -0.251 1.00 96.57 10 A 1 ATOM 64 O O . CYS A 1 10 ? 2.266 2.894 -1.189 1.00 95.76 10 A 1 ATOM 65 C CB . CYS A 1 10 ? -1.004 3.369 -0.632 1.00 95.02 10 A 1 ATOM 66 S SG . CYS A 1 10 ? -0.901 3.901 -2.356 1.00 91.75 10 A 1 ATOM 67 N N . LEU A 1 11 ? 1.795 3.697 0.859 1.00 95.16 11 A 1 ATOM 68 C CA . LEU A 1 11 ? 3.084 4.363 1.049 1.00 95.73 11 A 1 ATOM 69 C C . LEU A 1 11 ? 4.233 3.357 1.089 1.00 96.74 11 A 1 ATOM 70 O O . LEU A 1 11 ? 5.251 3.551 0.424 1.00 96.71 11 A 1 ATOM 71 C CB . LEU A 1 11 ? 3.056 5.183 2.346 1.00 95.44 11 A 1 ATOM 72 C CG . LEU A 1 11 ? 3.901 6.453 2.260 1.00 92.08 11 A 1 ATOM 73 C CD1 . LEU A 1 11 ? 3.052 7.634 1.797 1.00 90.24 11 A 1 ATOM 74 C CD2 . LEU A 1 11 ? 4.525 6.774 3.607 1.00 89.65 11 A 1 ATOM 75 N N . VAL A 1 12 ? 4.065 2.270 1.842 1.00 96.68 12 A 1 ATOM 76 C CA . VAL A 1 12 ? 5.079 1.214 1.956 1.00 96.94 12 A 1 ATOM 77 C C . VAL A 1 12 ? 5.293 0.517 0.613 1.00 97.41 12 A 1 ATOM 78 O O . VAL A 1 12 ? 6.431 0.242 0.231 1.00 97.13 12 A 1 ATOM 79 C CB . VAL A 1 12 ? 4.683 0.204 3.047 1.00 96.29 12 A 1 ATOM 80 C CG1 . VAL A 1 12 ? 5.591 -1.022 3.056 1.00 94.54 12 A 1 ATOM 81 C CG2 . VAL A 1 12 ? 4.747 0.853 4.427 1.00 94.17 12 A 1 ATOM 82 N N . PHE A 1 13 ? 4.216 0.255 -0.110 1.00 96.43 13 A 1 ATOM 83 C CA . PHE A 1 13 ? 4.298 -0.376 -1.425 1.00 96.50 13 A 1 ATOM 84 C C . PHE A 1 13 ? 5.050 0.513 -2.423 1.00 96.99 13 A 1 ATOM 85 O O . PHE A 1 13 ? 5.976 0.052 -3.093 1.00 96.56 13 A 1 ATOM 86 C CB . PHE A 1 13 ? 2.885 -0.693 -1.918 1.00 96.05 13 A 1 ATOM 87 C CG . PHE A 1 13 ? 2.880 -1.483 -3.209 1.00 95.23 13 A 1 ATOM 88 C CD1 . PHE A 1 13 ? 3.165 -2.853 -3.192 1.00 93.34 13 A 1 ATOM 89 C CD2 . PHE A 1 13 ? 2.602 -0.856 -4.422 1.00 93.44 13 A 1 ATOM 90 C CE1 . PHE A 1 13 ? 3.179 -3.586 -4.377 1.00 92.39 13 A 1 ATOM 91 C CE2 . PHE A 1 13 ? 2.617 -1.588 -5.614 1.00 92.54 13 A 1 ATOM 92 C CZ . PHE A 1 13 ? 2.910 -2.951 -5.593 1.00 93.03 13 A 1 ATOM 93 N N . LEU A 1 14 ? 4.694 1.796 -2.485 1.00 96.62 14 A 1 ATOM 94 C CA . LEU A 1 14 ? 5.356 2.744 -3.384 1.00 96.42 14 A 1 ATOM 95 C C . LEU A 1 14 ? 6.827 2.939 -3.010 1.00 96.89 14 A 1 ATOM 96 O O . LEU A 1 14 ? 7.688 2.947 -3.892 1.00 96.74 14 A 1 ATOM 97 C CB . LEU A 1 14 ? 4.612 4.085 -3.350 1.00 95.72 14 A 1 ATOM 98 C CG . LEU A 1 14 ? 3.265 4.074 -4.083 1.00 91.53 14 A 1 ATOM 99 C CD1 . LEU A 1 14 ? 2.480 5.332 -3.744 1.00 90.19 14 A 1 ATOM 100 C CD2 . LEU A 1 14 ? 3.463 3.993 -5.596 1.00 90.21 14 A 1 ATOM 101 N N . ALA A 1 15 ? 7.121 3.066 -1.713 1.00 97.43 15 A 1 ATOM 102 C CA . ALA A 1 15 ? 8.494 3.221 -1.235 1.00 97.42 15 A 1 ATOM 103 C C . ALA A 1 15 ? 9.337 1.976 -1.522 1.00 97.75 15 A 1 ATOM 104 O O . ALA A 1 15 ? 10.486 2.092 -1.935 1.00 96.86 15 A 1 ATOM 105 C CB . ALA A 1 15 ? 8.472 3.535 0.261 1.00 96.75 15 A 1 ATOM 106 N N . GLY A 1 16 ? 8.764 0.795 -1.335 1.00 97.41 16 A 1 ATOM 107 C CA . GLY A 1 16 ? 9.451 -0.467 -1.606 1.00 97.30 16 A 1 ATOM 108 C C . GLY A 1 16 ? 9.749 -0.680 -3.084 1.00 97.64 16 A 1 ATOM 109 O O . GLY A 1 16 ? 10.811 -1.194 -3.433 1.00 96.93 16 A 1 ATOM 110 N N . VAL A 1 17 ? 8.835 -0.283 -3.951 1.00 97.17 17 A 1 ATOM 111 C CA . VAL A 1 17 ? 9.017 -0.395 -5.407 1.00 96.82 17 A 1 ATOM 112 C C . VAL A 1 17 ? 10.001 0.658 -5.932 1.00 97.03 17 A 1 ATOM 113 O O . VAL A 1 17 ? 10.762 0.382 -6.864 1.00 96.22 17 A 1 ATOM 114 C CB . VAL A 1 17 ? 7.656 -0.293 -6.127 1.00 95.49 17 A 1 ATOM 115 C CG1 . VAL A 1 17 ? 7.807 -0.215 -7.645 1.00 91.49 17 A 1 ATOM 116 C CG2 . VAL A 1 17 ? 6.787 -1.505 -5.802 1.00 91.72 17 A 1 ATOM 117 N N . ALA A 1 18 ? 9.999 1.853 -5.343 1.00 96.38 18 A 1 ATOM 118 C CA . ALA A 1 18 ? 10.887 2.948 -5.747 1.00 95.97 18 A 1 ATOM 119 C C . ALA A 1 18 ? 12.315 2.793 -5.205 1.00 96.26 18 A 1 ATOM 120 O O . ALA A 1 18 ? 13.246 3.379 -5.761 1.00 95.12 18 A 1 ATOM 121 C CB . ALA A 1 18 ? 10.280 4.279 -5.297 1.00 94.61 18 A 1 ATOM 122 N N . ALA A 1 19 ? 12.509 2.023 -4.122 1.00 96.05 19 A 1 ATOM 123 C CA . ALA A 1 19 ? 13.805 1.814 -3.489 1.00 94.91 19 A 1 ATOM 124 C C . ALA A 1 19 ? 14.642 0.750 -4.200 1.00 93.21 19 A 1 ATOM 125 O O . ALA A 1 19 ? 14.072 -0.127 -4.877 1.00 88.59 19 A 1 ATOM 126 C CB . ALA A 1 19 ? 13.604 1.462 -2.015 1.00 91.30 19 A 1 ATOM 127 O OXT . ALA A 1 19 ? 15.873 0.797 -4.063 1.00 81.57 19 A 1 #