# 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_spkb33863 # _entry.id spkb33863 # 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" "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" "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 SER 2 1 n GLY 3 1 n LEU 4 1 n SER 5 1 n VAL 6 1 n PHE 7 1 n ILE 8 1 n LEU 9 1 n ILE 10 1 n ALA 11 1 n LEU 12 1 n VAL 13 1 n LEU 14 1 n SER 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 @ 2025-07-13 03:59:38)" _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 95.28 _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 84.50 1 1 A SER 2 2 91.52 1 2 A GLY 3 2 96.83 1 3 A LEU 4 2 95.57 1 4 A SER 5 2 96.21 1 5 A VAL 6 2 97.68 1 6 A PHE 7 2 94.97 1 7 A ILE 8 2 96.99 1 8 A LEU 9 2 96.28 1 9 A ILE 10 2 97.36 1 10 A ALA 11 2 98.30 1 11 A LEU 12 2 97.03 1 12 A VAL 13 2 97.98 1 13 A LEU 14 2 96.97 1 14 A SER 15 2 92.68 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 SER . 2 A 2 A 3 1 n GLY . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n SER . 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 ? -11.543 -3.590 -4.653 1.00 90.84 1 A 1 ATOM 2 C CA . MET A 1 1 ? -10.752 -4.726 -4.144 1.00 90.95 1 A 1 ATOM 3 C C . MET A 1 1 ? -10.083 -4.387 -2.809 1.00 90.46 1 A 1 ATOM 4 O O . MET A 1 1 ? -9.267 -3.465 -2.735 1.00 87.33 1 A 1 ATOM 5 C CB . MET A 1 1 ? -9.674 -5.119 -5.147 1.00 86.08 1 A 1 ATOM 6 C CG . MET A 1 1 ? -10.259 -5.773 -6.386 1.00 81.84 1 A 1 ATOM 7 S SD . MET A 1 1 ? -10.893 -7.400 -6.013 1.00 79.18 1 A 1 ATOM 8 C CE . MET A 1 1 ? -11.790 -7.744 -7.508 1.00 69.35 1 A 1 ATOM 9 N N . SER A 1 2 ? -10.421 -5.132 -1.760 1.00 90.18 2 A 1 ATOM 10 C CA . SER A 1 2 ? -9.858 -4.908 -0.434 1.00 94.26 2 A 1 ATOM 11 C C . SER A 1 2 ? -8.442 -5.475 -0.347 1.00 96.04 2 A 1 ATOM 12 O O . SER A 1 2 ? -8.253 -6.687 -0.355 1.00 93.40 2 A 1 ATOM 13 C CB . SER A 1 2 ? -10.747 -5.561 0.620 1.00 91.36 2 A 1 ATOM 14 O OG . SER A 1 2 ? -12.062 -5.031 0.573 1.00 83.90 2 A 1 ATOM 15 N N . GLY A 1 3 ? -7.450 -4.598 -0.273 1.00 95.41 3 A 1 ATOM 16 C CA . GLY A 1 3 ? -6.059 -5.031 -0.197 1.00 97.03 3 A 1 ATOM 17 C C . GLY A 1 3 ? -5.174 -4.256 -1.146 1.00 97.72 3 A 1 ATOM 18 O O . GLY A 1 3 ? -4.135 -3.729 -0.751 1.00 97.15 3 A 1 ATOM 19 N N . LEU A 1 4 ? -5.582 -4.173 -2.399 1.00 97.83 4 A 1 ATOM 20 C CA . LEU A 1 4 ? -4.811 -3.465 -3.419 1.00 97.86 4 A 1 ATOM 21 C C . LEU A 1 4 ? -4.639 -1.994 -3.063 1.00 98.16 4 A 1 ATOM 22 O O . LEU A 1 4 ? -3.545 -1.440 -3.154 1.00 97.78 4 A 1 ATOM 23 C CB . LEU A 1 4 ? -5.491 -3.598 -4.785 1.00 97.25 4 A 1 ATOM 24 C CG . LEU A 1 4 ? -4.783 -4.547 -5.744 1.00 94.04 4 A 1 ATOM 25 C CD1 . LEU A 1 4 ? -3.389 -4.032 -6.053 1.00 91.39 4 A 1 ATOM 26 C CD2 . LEU A 1 4 ? -4.719 -5.944 -5.145 1.00 90.25 4 A 1 ATOM 27 N N . SER A 1 5 ? -5.732 -1.353 -2.647 1.00 97.32 5 A 1 ATOM 28 C CA . SER A 1 5 ? -5.701 0.061 -2.278 1.00 97.79 5 A 1 ATOM 29 C C . SER A 1 5 ? -4.740 0.303 -1.118 1.00 98.18 5 A 1 ATOM 30 O O . SER A 1 5 ? -4.052 1.320 -1.070 1.00 97.75 5 A 1 ATOM 31 C CB . SER A 1 5 ? -7.100 0.544 -1.895 1.00 97.02 5 A 1 ATOM 32 O OG . SER A 1 5 ? -7.093 1.930 -1.658 1.00 89.21 5 A 1 ATOM 33 N N . VAL A 1 6 ? -4.679 -0.633 -0.189 1.00 98.24 6 A 1 ATOM 34 C CA . VAL A 1 6 ? -3.792 -0.527 0.972 1.00 98.37 6 A 1 ATOM 35 C C . VAL A 1 6 ? -2.330 -0.605 0.544 1.00 98.49 6 A 1 ATOM 36 O O . VAL A 1 6 ? -1.477 0.113 1.069 1.00 98.31 6 A 1 ATOM 37 C CB . VAL A 1 6 ? -4.086 -1.639 1.989 1.00 98.06 6 A 1 ATOM 38 C CG1 . VAL A 1 6 ? -3.201 -1.479 3.218 1.00 96.38 6 A 1 ATOM 39 C CG2 . VAL A 1 6 ? -5.552 -1.618 2.383 1.00 95.94 6 A 1 ATOM 40 N N . PHE A 1 7 ? -2.039 -1.479 -0.411 1.00 98.00 7 A 1 ATOM 41 C CA . PHE A 1 7 ? -0.675 -1.643 -0.909 1.00 98.05 7 A 1 ATOM 42 C C . PHE A 1 7 ? -0.153 -0.349 -1.519 1.00 98.31 7 A 1 ATOM 43 O O . PHE A 1 7 ? 1.013 0.005 -1.352 1.00 98.05 7 A 1 ATOM 44 C CB . PHE A 1 7 ? -0.625 -2.754 -1.953 1.00 97.56 7 A 1 ATOM 45 C CG . PHE A 1 7 ? -0.358 -4.107 -1.349 1.00 95.40 7 A 1 ATOM 46 C CD1 . PHE A 1 7 ? -1.329 -4.753 -0.610 1.00 92.33 7 A 1 ATOM 47 C CD2 . PHE A 1 7 ? 0.874 -4.716 -1.525 1.00 92.47 7 A 1 ATOM 48 C CE1 . PHE A 1 7 ? -1.077 -5.991 -0.044 1.00 91.45 7 A 1 ATOM 49 C CE2 . PHE A 1 7 ? 1.130 -5.955 -0.965 1.00 91.48 7 A 1 ATOM 50 C CZ . PHE A 1 7 ? 0.154 -6.594 -0.223 1.00 91.60 7 A 1 ATOM 51 N N . ILE A 1 8 ? -1.017 0.362 -2.219 1.00 98.08 8 A 1 ATOM 52 C CA . ILE A 1 8 ? -0.645 1.626 -2.849 1.00 98.15 8 A 1 ATOM 53 C C . ILE A 1 8 ? -0.287 2.669 -1.796 1.00 98.34 8 A 1 ATOM 54 O O . ILE A 1 8 ? 0.688 3.407 -1.942 1.00 98.18 8 A 1 ATOM 55 C CB . ILE A 1 8 ? -1.788 2.155 -3.726 1.00 97.93 8 A 1 ATOM 56 C CG1 . ILE A 1 8 ? -2.173 1.114 -4.777 1.00 96.62 8 A 1 ATOM 57 C CG2 . ILE A 1 8 ? -1.372 3.463 -4.400 1.00 96.20 8 A 1 ATOM 58 C CD1 . ILE A 1 8 ? -1.020 0.742 -5.689 1.00 92.45 8 A 1 ATOM 59 N N . LEU A 1 9 ? -1.086 2.732 -0.741 1.00 98.42 9 A 1 ATOM 60 C CA . LEU A 1 9 ? -0.854 3.688 0.337 1.00 98.28 9 A 1 ATOM 61 C C . LEU A 1 9 ? 0.462 3.400 1.052 1.00 98.41 9 A 1 ATOM 62 O O . LEU A 1 9 ? 1.218 4.315 1.380 1.00 98.22 9 A 1 ATOM 63 C CB . LEU A 1 9 ? -2.006 3.629 1.343 1.00 97.83 9 A 1 ATOM 64 C CG . LEU A 1 9 ? -3.354 4.073 0.785 1.00 93.59 9 A 1 ATOM 65 C CD1 . LEU A 1 9 ? -4.466 3.774 1.775 1.00 92.69 9 A 1 ATOM 66 C CD2 . LEU A 1 9 ? -3.323 5.565 0.461 1.00 92.79 9 A 1 ATOM 67 N N . ILE A 1 10 ? 0.738 2.133 1.293 1.00 98.28 10 A 1 ATOM 68 C CA . ILE A 1 10 ? 1.968 1.721 1.965 1.00 98.22 10 A 1 ATOM 69 C C . ILE A 1 10 ? 3.188 2.076 1.120 1.00 98.39 10 A 1 ATOM 70 O O . ILE A 1 10 ? 4.209 2.537 1.635 1.00 98.25 10 A 1 ATOM 71 C CB . ILE A 1 10 ? 1.957 0.210 2.244 1.00 97.91 10 A 1 ATOM 72 C CG1 . ILE A 1 10 ? 0.829 -0.142 3.211 1.00 96.82 10 A 1 ATOM 73 C CG2 . ILE A 1 10 ? 3.300 -0.226 2.831 1.00 96.95 10 A 1 ATOM 74 C CD1 . ILE A 1 10 ? 0.590 -1.629 3.337 1.00 94.05 10 A 1 ATOM 75 N N . ALA A 1 11 ? 3.089 1.862 -0.174 1.00 98.39 11 A 1 ATOM 76 C CA . ALA A 1 11 ? 4.183 2.167 -1.089 1.00 98.39 11 A 1 ATOM 77 C C . ALA A 1 11 ? 4.485 3.659 -1.103 1.00 98.51 11 A 1 ATOM 78 O O . ALA A 1 11 ? 5.641 4.066 -1.230 1.00 98.10 11 A 1 ATOM 79 C CB . ALA A 1 11 ? 3.833 1.697 -2.494 1.00 98.09 11 A 1 ATOM 80 N N . LEU A 1 12 ? 3.447 4.475 -0.977 1.00 98.64 12 A 1 ATOM 81 C CA . LEU A 1 12 ? 3.596 5.928 -0.972 1.00 98.58 12 A 1 ATOM 82 C C . LEU A 1 12 ? 4.345 6.394 0.269 1.00 98.67 12 A 1 ATOM 83 O O . LEU A 1 12 ? 5.226 7.254 0.188 1.00 98.35 12 A 1 ATOM 84 C CB . LEU A 1 12 ? 2.219 6.594 -1.052 1.00 98.29 12 A 1 ATOM 85 C CG . LEU A 1 12 ? 2.257 8.102 -1.287 1.00 95.64 12 A 1 ATOM 86 C CD1 . LEU A 1 12 ? 1.045 8.537 -2.099 1.00 94.07 12 A 1 ATOM 87 C CD2 . LEU A 1 12 ? 2.292 8.862 0.025 1.00 94.03 12 A 1 ATOM 88 N N . VAL A 1 13 ? 3.996 5.840 1.423 1.00 98.73 13 A 1 ATOM 89 C CA . VAL A 1 13 ? 4.641 6.201 2.687 1.00 98.69 13 A 1 ATOM 90 C C . VAL A 1 13 ? 6.075 5.688 2.732 1.00 98.72 13 A 1 ATOM 91 O O . VAL A 1 13 ? 6.959 6.323 3.312 1.00 98.26 13 A 1 ATOM 92 C CB . VAL A 1 13 ? 3.859 5.639 3.884 1.00 98.33 13 A 1 ATOM 93 C CG1 . VAL A 1 13 ? 4.542 6.005 5.194 1.00 96.48 13 A 1 ATOM 94 C CG2 . VAL A 1 13 ? 2.430 6.153 3.872 1.00 96.64 13 A 1 ATOM 95 N N . LEU A 1 14 ? 6.305 4.539 2.136 1.00 98.67 14 A 1 ATOM 96 C CA . LEU A 1 14 ? 7.629 3.928 2.116 1.00 98.57 14 A 1 ATOM 97 C C . LEU A 1 14 ? 8.627 4.800 1.363 1.00 98.58 14 A 1 ATOM 98 O O . LEU A 1 14 ? 9.830 4.782 1.652 1.00 97.93 14 A 1 ATOM 99 C CB . LEU A 1 14 ? 7.553 2.540 1.474 1.00 98.09 14 A 1 ATOM 100 C CG . LEU A 1 14 ? 8.850 1.738 1.556 1.00 96.22 14 A 1 ATOM 101 C CD1 . LEU A 1 14 ? 8.542 0.280 1.875 1.00 94.30 14 A 1 ATOM 102 C CD2 . LEU A 1 14 ? 9.622 1.834 0.254 1.00 93.40 14 A 1 ATOM 103 N N . SER A 1 15 ? 8.133 5.569 0.397 1.00 97.61 15 A 1 ATOM 104 C CA . SER A 1 15 ? 8.982 6.461 -0.395 1.00 96.86 15 A 1 ATOM 105 C C . SER A 1 15 ? 9.596 7.545 0.484 1.00 95.90 15 A 1 ATOM 106 O O . SER A 1 15 ? 10.636 8.103 0.104 1.00 92.09 15 A 1 ATOM 107 C CB . SER A 1 15 ? 8.172 7.092 -1.526 1.00 94.03 15 A 1 ATOM 108 O OG . SER A 1 15 ? 7.723 6.102 -2.426 1.00 85.71 15 A 1 ATOM 109 O OXT . SER A 1 15 ? 9.049 7.856 1.543 1.00 86.59 15 A 1 #