# 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_spkb35819 # _entry.id spkb35819 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=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 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" "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" "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 ASN 2 1 n LYS 3 1 n ALA 4 1 n ILE 5 1 n LEU 6 1 n ALA 7 1 n VAL 8 1 n ALA 9 1 n MET 10 1 n VAL 11 1 n LEU 12 1 n LEU 13 1 n LEU 14 1 n ALA 15 1 n GLY 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 @ 2025-07-10 15:18:01)" _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 96.94 _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 91.83 1 1 A ASN 2 2 96.30 1 2 A LYS 3 2 95.08 1 3 A ALA 4 2 98.67 1 4 A ILE 5 2 97.62 1 5 A LEU 6 2 97.29 1 6 A ALA 7 2 98.84 1 7 A VAL 8 2 98.48 1 8 A ALA 9 2 98.75 1 9 A MET 10 2 95.82 1 10 A VAL 11 2 98.74 1 11 A LEU 12 2 97.98 1 12 A LEU 13 2 97.25 1 13 A LEU 14 2 97.90 1 14 A ALA 15 2 98.55 1 15 A GLY 16 2 94.30 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 ASN . 2 A 2 A 3 1 n LYS . 3 A 3 A 4 1 n ALA . 4 A 4 A 5 1 n ILE . 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 ALA . 9 A 9 A 10 1 n MET . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n LEU . 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 # _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 ? 2.458 -2.725 10.495 1.00 96.52 1 A 1 ATOM 2 C CA . MET A 1 1 ? 2.191 -1.653 11.480 1.00 97.12 1 A 1 ATOM 3 C C . MET A 1 1 ? 2.178 -0.269 10.848 1.00 97.30 1 A 1 ATOM 4 O O . MET A 1 1 ? 1.467 0.611 11.334 1.00 95.87 1 A 1 ATOM 5 C CB . MET A 1 1 ? 3.228 -1.688 12.607 1.00 95.59 1 A 1 ATOM 6 C CG . MET A 1 1 ? 2.817 -2.640 13.721 1.00 90.26 1 A 1 ATOM 7 S SD . MET A 1 1 ? 3.873 -2.505 15.171 1.00 85.62 1 A 1 ATOM 8 C CE . MET A 1 1 ? 2.891 -3.428 16.351 1.00 76.36 1 A 1 ATOM 9 N N . ASN A 1 2 ? 2.949 -0.064 9.768 1.00 97.15 2 A 1 ATOM 10 C CA . ASN A 1 2 ? 2.949 1.248 9.120 1.00 97.87 2 A 1 ATOM 11 C C . ASN A 1 2 ? 1.733 1.342 8.192 1.00 98.27 2 A 1 ATOM 12 O O . ASN A 1 2 ? 1.709 0.743 7.115 1.00 98.04 2 A 1 ATOM 13 C CB . ASN A 1 2 ? 4.249 1.467 8.354 1.00 97.39 2 A 1 ATOM 14 C CG . ASN A 1 2 ? 4.448 2.926 7.989 1.00 95.76 2 A 1 ATOM 15 O OD1 . ASN A 1 2 ? 3.509 3.708 7.951 1.00 94.36 2 A 1 ATOM 16 N ND2 . ASN A 1 2 ? 5.689 3.302 7.720 1.00 91.59 2 A 1 ATOM 17 N N . LYS A 1 3 ? 0.714 2.085 8.623 1.00 98.40 3 A 1 ATOM 18 C CA . LYS A 1 3 ? -0.528 2.218 7.855 1.00 98.58 3 A 1 ATOM 19 C C . LYS A 1 3 ? -0.295 2.856 6.486 1.00 98.69 3 A 1 ATOM 20 O O . LYS A 1 3 ? -1.055 2.583 5.552 1.00 98.47 3 A 1 ATOM 21 C CB . LYS A 1 3 ? -1.553 3.028 8.653 1.00 98.30 3 A 1 ATOM 22 C CG . LYS A 1 3 ? -2.037 2.296 9.901 1.00 96.06 3 A 1 ATOM 23 C CD . LYS A 1 3 ? -3.068 3.123 10.655 1.00 93.20 3 A 1 ATOM 24 C CE . LYS A 1 3 ? -3.553 2.383 11.893 1.00 89.81 3 A 1 ATOM 25 N NZ . LYS A 1 3 ? -4.549 3.192 12.653 1.00 84.21 3 A 1 ATOM 26 N N . ALA A 1 4 ? 0.732 3.693 6.346 1.00 98.60 4 A 1 ATOM 27 C CA . ALA A 1 4 ? 1.033 4.331 5.065 1.00 98.71 4 A 1 ATOM 28 C C . ALA A 1 4 ? 1.423 3.293 4.011 1.00 98.79 4 A 1 ATOM 29 O O . ALA A 1 4 ? 0.988 3.379 2.859 1.00 98.65 4 A 1 ATOM 30 C CB . ALA A 1 4 ? 2.145 5.362 5.250 1.00 98.58 4 A 1 ATOM 31 N N . ILE A 1 5 ? 2.231 2.304 4.391 1.00 98.64 5 A 1 ATOM 32 C CA . ILE A 1 5 ? 2.653 1.258 3.459 1.00 98.60 5 A 1 ATOM 33 C C . ILE A 1 5 ? 1.451 0.415 3.039 1.00 98.65 5 A 1 ATOM 34 O O . ILE A 1 5 ? 1.292 0.081 1.858 1.00 98.62 5 A 1 ATOM 35 C CB . ILE A 1 5 ? 3.765 0.395 4.082 1.00 98.57 5 A 1 ATOM 36 C CG1 . ILE A 1 5 ? 5.025 1.252 4.303 1.00 97.51 5 A 1 ATOM 37 C CG2 . ILE A 1 5 ? 4.087 -0.806 3.194 1.00 97.10 5 A 1 ATOM 38 C CD1 . ILE A 1 5 ? 6.113 0.553 5.092 1.00 93.24 5 A 1 ATOM 39 N N . LEU A 1 6 ? 0.581 0.079 3.992 1.00 98.80 6 A 1 ATOM 40 C CA . LEU A 1 6 ? -0.616 -0.697 3.683 1.00 98.77 6 A 1 ATOM 41 C C . LEU A 1 6 ? -1.552 0.086 2.762 1.00 98.82 6 A 1 ATOM 42 O O . LEU A 1 6 ? -2.161 -0.491 1.858 1.00 98.79 6 A 1 ATOM 43 C CB . LEU A 1 6 ? -1.339 -1.085 4.975 1.00 98.63 6 A 1 ATOM 44 C CG . LEU A 1 6 ? -0.588 -2.094 5.843 1.00 95.11 6 A 1 ATOM 45 C CD1 . LEU A 1 6 ? -1.288 -2.248 7.185 1.00 94.41 6 A 1 ATOM 46 C CD2 . LEU A 1 6 ? -0.490 -3.446 5.147 1.00 94.97 6 A 1 ATOM 47 N N . ALA A 1 7 ? -1.667 1.391 2.972 1.00 98.85 7 A 1 ATOM 48 C CA . ALA A 1 7 ? -2.508 2.233 2.122 1.00 98.86 7 A 1 ATOM 49 C C . ALA A 1 7 ? -1.978 2.263 0.690 1.00 98.88 7 A 1 ATOM 50 O O . ALA A 1 7 ? -2.757 2.167 -0.264 1.00 98.81 7 A 1 ATOM 51 C CB . ALA A 1 7 ? -2.585 3.644 2.702 1.00 98.80 7 A 1 ATOM 52 N N . VAL A 1 8 ? -0.660 2.377 0.522 1.00 98.81 8 A 1 ATOM 53 C CA . VAL A 1 8 ? -0.058 2.380 -0.812 1.00 98.78 8 A 1 ATOM 54 C C . VAL A 1 8 ? -0.294 1.039 -1.502 1.00 98.82 8 A 1 ATOM 55 O O . VAL A 1 8 ? -0.630 0.994 -2.692 1.00 98.73 8 A 1 ATOM 56 C CB . VAL A 1 8 ? 1.444 2.710 -0.729 1.00 98.63 8 A 1 ATOM 57 C CG1 . VAL A 1 8 ? 2.121 2.521 -2.080 1.00 97.76 8 A 1 ATOM 58 C CG2 . VAL A 1 8 ? 1.635 4.146 -0.254 1.00 97.82 8 A 1 ATOM 59 N N . ALA A 1 9 ? -0.143 -0.052 -0.760 1.00 98.77 9 A 1 ATOM 60 C CA . ALA A 1 9 ? -0.383 -1.379 -1.320 1.00 98.77 9 A 1 ATOM 61 C C . ALA A 1 9 ? -1.833 -1.524 -1.789 1.00 98.82 9 A 1 ATOM 62 O O . ALA A 1 9 ? -2.092 -2.096 -2.851 1.00 98.73 9 A 1 ATOM 63 C CB . ALA A 1 9 ? -0.045 -2.443 -0.277 1.00 98.66 9 A 1 ATOM 64 N N . MET A 1 10 ? -2.778 -1.013 -1.012 1.00 98.76 10 A 1 ATOM 65 C CA . MET A 1 10 ? -4.194 -1.056 -1.390 1.00 98.73 10 A 1 ATOM 66 C C . MET A 1 10 ? -4.454 -0.250 -2.658 1.00 98.81 10 A 1 ATOM 67 O O . MET A 1 10 ? -5.196 -0.690 -3.539 1.00 98.76 10 A 1 ATOM 68 C CB . MET A 1 10 ? -5.063 -0.526 -0.245 1.00 98.55 10 A 1 ATOM 69 C CG . MET A 1 10 ? -5.423 -1.612 0.748 1.00 95.56 10 A 1 ATOM 70 S SD . MET A 1 10 ? -6.513 -2.832 0.009 1.00 91.38 10 A 1 ATOM 71 C CE . MET A 1 10 ? -7.478 -3.316 1.442 1.00 86.00 10 A 1 ATOM 72 N N . VAL A 1 11 ? -3.848 0.931 -2.768 1.00 98.92 11 A 1 ATOM 73 C CA . VAL A 1 11 ? -4.016 1.763 -3.962 1.00 98.91 11 A 1 ATOM 74 C C . VAL A 1 11 ? -3.482 1.034 -5.193 1.00 98.94 11 A 1 ATOM 75 O O . VAL A 1 11 ? -4.118 1.044 -6.253 1.00 98.87 11 A 1 ATOM 76 C CB . VAL A 1 11 ? -3.330 3.132 -3.780 1.00 98.82 11 A 1 ATOM 77 C CG1 . VAL A 1 11 ? -3.326 3.927 -5.083 1.00 98.36 11 A 1 ATOM 78 C CG2 . VAL A 1 11 ? -4.042 3.931 -2.695 1.00 98.36 11 A 1 ATOM 79 N N . LEU A 1 12 ? -2.326 0.387 -5.063 1.00 98.88 12 A 1 ATOM 80 C CA . LEU A 1 12 ? -1.745 -0.352 -6.182 1.00 98.88 12 A 1 ATOM 81 C C . LEU A 1 12 ? -2.635 -1.521 -6.597 1.00 98.92 12 A 1 ATOM 82 O O . LEU A 1 12 ? -2.794 -1.784 -7.794 1.00 98.87 12 A 1 ATOM 83 C CB . LEU A 1 12 ? -0.348 -0.850 -5.806 1.00 98.78 12 A 1 ATOM 84 C CG . LEU A 1 12 ? 0.706 0.254 -5.704 1.00 97.22 12 A 1 ATOM 85 C CD1 . LEU A 1 12 ? 1.985 -0.303 -5.087 1.00 96.10 12 A 1 ATOM 86 C CD2 . LEU A 1 12 ? 1.011 0.845 -7.074 1.00 96.23 12 A 1 ATOM 87 N N . LEU A 1 13 ? -3.228 -2.223 -5.631 1.00 98.84 13 A 1 ATOM 88 C CA . LEU A 1 13 ? -4.127 -3.332 -5.935 1.00 98.82 13 A 1 ATOM 89 C C . LEU A 1 13 ? -5.396 -2.841 -6.628 1.00 98.88 13 A 1 ATOM 90 O O . LEU A 1 13 ? -5.882 -3.479 -7.569 1.00 98.81 13 A 1 ATOM 91 C CB . LEU A 1 13 ? -4.479 -4.084 -4.646 1.00 98.67 13 A 1 ATOM 92 C CG . LEU A 1 13 ? -3.335 -4.918 -4.071 1.00 95.28 13 A 1 ATOM 93 C CD1 . LEU A 1 13 ? -3.682 -5.381 -2.659 1.00 94.12 13 A 1 ATOM 94 C CD2 . LEU A 1 13 ? -3.049 -6.128 -4.953 1.00 94.59 13 A 1 ATOM 95 N N . LEU A 1 14 ? -5.946 -1.712 -6.174 1.00 98.90 14 A 1 ATOM 96 C CA . LEU A 1 14 ? -7.162 -1.161 -6.765 1.00 98.88 14 A 1 ATOM 97 C C . LEU A 1 14 ? -6.904 -0.591 -8.155 1.00 98.90 14 A 1 ATOM 98 O O . LEU A 1 14 ? -7.786 -0.645 -9.022 1.00 98.77 14 A 1 ATOM 99 C CB . LEU A 1 14 ? -7.744 -0.083 -5.843 1.00 98.78 14 A 1 ATOM 100 C CG . LEU A 1 14 ? -8.341 -0.620 -4.536 1.00 97.55 14 A 1 ATOM 101 C CD1 . LEU A 1 14 ? -8.626 0.533 -3.577 1.00 95.77 14 A 1 ATOM 102 C CD2 . LEU A 1 14 ? -9.620 -1.400 -4.803 1.00 95.61 14 A 1 ATOM 103 N N . ALA A 1 15 ? -5.717 -0.041 -8.382 1.00 98.80 15 A 1 ATOM 104 C CA . ALA A 1 15 ? -5.364 0.555 -9.670 1.00 98.71 15 A 1 ATOM 105 C C . ALA A 1 15 ? -4.875 -0.474 -10.689 1.00 98.71 15 A 1 ATOM 106 O O . ALA A 1 15 ? -4.835 -0.176 -11.887 1.00 98.14 15 A 1 ATOM 107 C CB . ALA A 1 15 ? -4.301 1.638 -9.457 1.00 98.39 15 A 1 ATOM 108 N N . GLY A 1 16 ? -4.493 -1.667 -10.230 1.00 97.35 16 A 1 ATOM 109 C CA . GLY A 1 16 ? -3.938 -2.680 -11.107 1.00 95.78 16 A 1 ATOM 110 C C . GLY A 1 16 ? -4.971 -3.378 -11.972 1.00 93.55 16 A 1 ATOM 111 O O . GLY A 1 16 ? -6.159 -3.396 -11.630 1.00 90.72 16 A 1 ATOM 112 O OXT . GLY A 1 16 ? -4.577 -3.961 -13.003 1.00 94.11 16 A 1 #