# 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_spkb36177 # _entry.id spkb36177 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "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" "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 LEU 4 1 n ILE 5 1 n LEU 6 1 n ALA 7 1 n VAL 8 1 n ALA 9 1 n LEU 10 1 n VAL 11 1 n ALA 12 1 n ALA 13 1 n CYS 14 1 n LEU 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 @ 2025-07-03 09:39:12)" _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 94.69 _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 88.35 1 1 A LEU 2 2 93.94 1 2 A ARG 3 2 90.13 1 3 A LEU 4 2 95.60 1 4 A ILE 5 2 96.48 1 5 A LEU 6 2 95.08 1 6 A ALA 7 2 97.83 1 7 A VAL 8 2 96.73 1 8 A ALA 9 2 97.71 1 9 A LEU 10 2 96.29 1 10 A VAL 11 2 97.09 1 11 A ALA 12 2 97.90 1 12 A ALA 13 2 98.14 1 13 A CYS 14 2 96.78 1 14 A LEU 15 2 94.32 1 15 A ALA 16 2 88.88 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 LEU . 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 LEU . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n CYS . 14 A 14 A 15 1 n LEU . 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 ? -2.937 12.498 2.734 1.00 92.54 1 A 1 ATOM 2 C CA . MET A 1 1 ? -2.015 11.448 3.212 1.00 93.27 1 A 1 ATOM 3 C C . MET A 1 1 ? -1.622 10.520 2.060 1.00 94.54 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.473 9.834 1.503 1.00 93.27 1 A 1 ATOM 5 C CB . MET A 1 1 ? -2.687 10.631 4.310 1.00 89.98 1 A 1 ATOM 6 C CG . MET A 1 1 ? -2.884 11.426 5.596 1.00 85.64 1 A 1 ATOM 7 S SD . MET A 1 1 ? -4.453 11.039 6.364 1.00 83.25 1 A 1 ATOM 8 C CE . MET A 1 1 ? -4.389 12.077 7.820 1.00 74.31 1 A 1 ATOM 9 N N . LEU A 1 2 ? -0.339 10.506 1.708 1.00 95.96 2 A 1 ATOM 10 C CA . LEU A 1 2 ? 0.164 9.668 0.614 1.00 96.44 2 A 1 ATOM 11 C C . LEU A 1 2 ? 0.624 8.298 1.116 1.00 97.13 2 A 1 ATOM 12 O O . LEU A 1 2 ? 0.646 7.330 0.355 1.00 96.10 2 A 1 ATOM 13 C CB . LEU A 1 2 ? 1.326 10.385 -0.094 1.00 95.81 2 A 1 ATOM 14 C CG . LEU A 1 2 ? 2.374 10.953 0.862 1.00 93.04 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? 3.770 10.752 0.291 1.00 89.55 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? 2.123 12.436 1.101 1.00 87.46 2 A 1 ATOM 17 N N . ARG A 1 3 ? 0.990 8.227 2.393 1.00 96.51 3 A 1 ATOM 18 C CA . ARG A 1 3 ? 1.464 6.972 2.985 1.00 96.97 3 A 1 ATOM 19 C C . ARG A 1 3 ? 0.373 5.905 2.970 1.00 97.63 3 A 1 ATOM 20 O O . ARG A 1 3 ? 0.643 4.737 2.705 1.00 96.92 3 A 1 ATOM 21 C CB . ARG A 1 3 ? 1.927 7.227 4.431 1.00 95.98 3 A 1 ATOM 22 C CG . ARG A 1 3 ? 3.216 8.010 4.518 1.00 91.86 3 A 1 ATOM 23 C CD . ARG A 1 3 ? 4.435 7.094 4.438 1.00 89.28 3 A 1 ATOM 24 N NE . ARG A 1 3 ? 5.015 7.063 3.099 1.00 85.21 3 A 1 ATOM 25 C CZ . ARG A 1 3 ? 6.177 6.475 2.804 1.00 84.28 3 A 1 ATOM 26 N NH1 . ARG A 1 3 ? 6.882 5.862 3.736 1.00 77.64 3 A 1 ATOM 27 N NH2 . ARG A 1 3 ? 6.623 6.508 1.568 1.00 79.12 3 A 1 ATOM 28 N N . LEU A 1 4 ? -0.855 6.317 3.254 1.00 97.26 4 A 1 ATOM 29 C CA . LEU A 1 4 ? -1.989 5.393 3.271 1.00 97.64 4 A 1 ATOM 30 C C . LEU A 1 4 ? -2.247 4.827 1.875 1.00 97.97 4 A 1 ATOM 31 O O . LEU A 1 4 ? -2.470 3.627 1.713 1.00 97.58 4 A 1 ATOM 32 C CB . LEU A 1 4 ? -3.233 6.121 3.796 1.00 97.50 4 A 1 ATOM 33 C CG . LEU A 1 4 ? -3.293 6.181 5.324 1.00 94.11 4 A 1 ATOM 34 C CD1 . LEU A 1 4 ? -3.972 7.461 5.791 1.00 91.87 4 A 1 ATOM 35 C CD2 . LEU A 1 4 ? -4.041 4.969 5.861 1.00 90.85 4 A 1 ATOM 36 N N . ILE A 1 5 ? -2.212 5.686 0.882 1.00 97.73 5 A 1 ATOM 37 C CA . ILE A 1 5 ? -2.446 5.274 -0.502 1.00 97.56 5 A 1 ATOM 38 C C . ILE A 1 5 ? -1.337 4.329 -0.969 1.00 97.70 5 A 1 ATOM 39 O O . ILE A 1 5 ? -1.598 3.325 -1.642 1.00 97.37 5 A 1 ATOM 40 C CB . ILE A 1 5 ? -2.528 6.508 -1.422 1.00 97.46 5 A 1 ATOM 41 C CG1 . ILE A 1 5 ? -3.654 7.446 -0.966 1.00 95.94 5 A 1 ATOM 42 C CG2 . ILE A 1 5 ? -2.769 6.065 -2.870 1.00 95.37 5 A 1 ATOM 43 C CD1 . ILE A 1 5 ? -3.530 8.845 -1.544 1.00 92.71 5 A 1 ATOM 44 N N . LEU A 1 6 ? -0.110 4.651 -0.600 1.00 97.69 6 A 1 ATOM 45 C CA . LEU A 1 6 ? 1.039 3.833 -0.987 1.00 97.56 6 A 1 ATOM 46 C C . LEU A 1 6 ? 0.959 2.445 -0.355 1.00 97.85 6 A 1 ATOM 47 O O . LEU A 1 6 ? 1.232 1.437 -1.009 1.00 97.69 6 A 1 ATOM 48 C CB . LEU A 1 6 ? 2.333 4.534 -0.557 1.00 97.20 6 A 1 ATOM 49 C CG . LEU A 1 6 ? 3.288 4.829 -1.709 1.00 91.99 6 A 1 ATOM 50 C CD1 . LEU A 1 6 ? 4.355 5.829 -1.280 1.00 90.42 6 A 1 ATOM 51 C CD2 . LEU A 1 6 ? 3.944 3.553 -2.206 1.00 90.27 6 A 1 ATOM 52 N N . ALA A 1 7 ? 0.583 2.401 0.911 1.00 97.79 7 A 1 ATOM 53 C CA . ALA A 1 7 ? 0.463 1.134 1.629 1.00 97.88 7 A 1 ATOM 54 C C . ALA A 1 7 ? -0.613 0.252 1.004 1.00 98.13 7 A 1 ATOM 55 O O . ALA A 1 7 ? -0.410 -0.948 0.813 1.00 97.82 7 A 1 ATOM 56 C CB . ALA A 1 7 ? 0.142 1.410 3.095 1.00 97.54 7 A 1 ATOM 57 N N . VAL A 1 8 ? -1.744 0.840 0.684 1.00 97.45 8 A 1 ATOM 58 C CA . VAL A 1 8 ? -2.854 0.106 0.075 1.00 97.49 8 A 1 ATOM 59 C C . VAL A 1 8 ? -2.460 -0.403 -1.308 1.00 97.82 8 A 1 ATOM 60 O O . VAL A 1 8 ? -2.787 -1.534 -1.682 1.00 97.74 8 A 1 ATOM 61 C CB . VAL A 1 8 ? -4.107 0.994 -0.020 1.00 97.14 8 A 1 ATOM 62 C CG1 . VAL A 1 8 ? -5.231 0.272 -0.743 1.00 94.83 8 A 1 ATOM 63 C CG2 . VAL A 1 8 ? -4.568 1.404 1.372 1.00 94.62 8 A 1 ATOM 64 N N . ALA A 1 9 ? -1.756 0.428 -2.055 1.00 97.72 9 A 1 ATOM 65 C CA . ALA A 1 9 ? -1.322 0.062 -3.402 1.00 97.75 9 A 1 ATOM 66 C C . ALA A 1 9 ? -0.352 -1.119 -3.363 1.00 98.02 9 A 1 ATOM 67 O O . ALA A 1 9 ? -0.441 -2.033 -4.184 1.00 97.64 9 A 1 ATOM 68 C CB . ALA A 1 9 ? -0.662 1.262 -4.072 1.00 97.44 9 A 1 ATOM 69 N N . LEU A 1 10 ? 0.559 -1.106 -2.403 1.00 97.97 10 A 1 ATOM 70 C CA . LEU A 1 10 ? 1.535 -2.184 -2.253 1.00 97.86 10 A 1 ATOM 71 C C . LEU A 1 10 ? 0.854 -3.493 -1.877 1.00 98.08 10 A 1 ATOM 72 O O . LEU A 1 10 ? 1.181 -4.551 -2.419 1.00 97.80 10 A 1 ATOM 73 C CB . LEU A 1 10 ? 2.558 -1.803 -1.181 1.00 97.60 10 A 1 ATOM 74 C CG . LEU A 1 10 ? 3.665 -0.885 -1.694 1.00 94.86 10 A 1 ATOM 75 C CD1 . LEU A 1 10 ? 4.302 -0.114 -0.552 1.00 92.94 10 A 1 ATOM 76 C CD2 . LEU A 1 10 ? 4.730 -1.713 -2.416 1.00 93.19 10 A 1 ATOM 77 N N . VAL A 1 11 ? -0.085 -3.419 -0.952 1.00 98.03 11 A 1 ATOM 78 C CA . VAL A 1 11 ? -0.818 -4.606 -0.512 1.00 97.96 11 A 1 ATOM 79 C C . VAL A 1 11 ? -1.638 -5.176 -1.661 1.00 98.12 11 A 1 ATOM 80 O O . VAL A 1 11 ? -1.686 -6.393 -1.856 1.00 97.77 11 A 1 ATOM 81 C CB . VAL A 1 11 ? -1.732 -4.271 0.676 1.00 97.43 11 A 1 ATOM 82 C CG1 . VAL A 1 11 ? -2.584 -5.467 1.059 1.00 94.76 11 A 1 ATOM 83 C CG2 . VAL A 1 11 ? -0.897 -3.823 1.864 1.00 95.54 11 A 1 ATOM 84 N N . ALA A 1 12 ? -2.275 -4.307 -2.412 1.00 98.12 12 A 1 ATOM 85 C CA . ALA A 1 12 ? -3.099 -4.727 -3.546 1.00 98.00 12 A 1 ATOM 86 C C . ALA A 1 12 ? -2.251 -5.412 -4.613 1.00 98.14 12 A 1 ATOM 87 O O . ALA A 1 12 ? -2.675 -6.400 -5.214 1.00 97.69 12 A 1 ATOM 88 C CB . ALA A 1 12 ? -3.809 -3.518 -4.139 1.00 97.55 12 A 1 ATOM 89 N N . ALA A 1 13 ? -1.058 -4.891 -4.850 1.00 98.33 13 A 1 ATOM 90 C CA . ALA A 1 13 ? -0.150 -5.459 -5.847 1.00 98.27 13 A 1 ATOM 91 C C . ALA A 1 13 ? 0.348 -6.833 -5.415 1.00 98.43 13 A 1 ATOM 92 O O . ALA A 1 13 ? 0.476 -7.743 -6.237 1.00 97.88 13 A 1 ATOM 93 C CB . ALA A 1 13 ? 1.029 -4.517 -6.065 1.00 97.77 13 A 1 ATOM 94 N N . CYS A 1 14 ? 0.630 -6.992 -4.128 1.00 97.78 14 A 1 ATOM 95 C CA . CYS A 1 14 ? 1.107 -8.267 -3.591 1.00 97.79 14 A 1 ATOM 96 C C . CYS A 1 14 ? -0.012 -9.302 -3.534 1.00 97.90 14 A 1 ATOM 97 O O . CYS A 1 14 ? 0.229 -10.496 -3.697 1.00 96.72 14 A 1 ATOM 98 C CB . CYS A 1 14 ? 1.687 -8.053 -2.191 1.00 97.15 14 A 1 ATOM 99 S SG . CYS A 1 14 ? 3.328 -7.296 -2.248 1.00 93.33 14 A 1 ATOM 100 N N . LEU A 1 15 ? -1.219 -8.842 -3.284 1.00 96.98 15 A 1 ATOM 101 C CA . LEU A 1 15 ? -2.379 -9.729 -3.188 1.00 96.89 15 A 1 ATOM 102 C C . LEU A 1 15 ? -2.707 -10.361 -4.534 1.00 97.20 15 A 1 ATOM 103 O O . LEU A 1 15 ? -3.157 -11.508 -4.602 1.00 96.09 15 A 1 ATOM 104 C CB . LEU A 1 15 ? -3.581 -8.944 -2.662 1.00 95.90 15 A 1 ATOM 105 C CG . LEU A 1 15 ? -4.480 -9.746 -1.732 1.00 93.46 15 A 1 ATOM 106 C CD1 . LEU A 1 15 ? -5.134 -8.839 -0.706 1.00 89.84 15 A 1 ATOM 107 C CD2 . LEU A 1 15 ? -5.541 -10.500 -2.516 1.00 88.19 15 A 1 ATOM 108 N N . ALA A 1 16 ? -2.480 -9.621 -5.612 1.00 94.04 16 A 1 ATOM 109 C CA . ALA A 1 16 ? -2.759 -10.103 -6.960 1.00 92.28 16 A 1 ATOM 110 C C . ALA A 1 16 ? -1.803 -11.219 -7.369 1.00 91.25 16 A 1 ATOM 111 O O . ALA A 1 16 ? -0.624 -11.171 -6.984 1.00 86.27 16 A 1 ATOM 112 C CB . ALA A 1 16 ? -2.695 -8.948 -7.950 1.00 88.62 16 A 1 ATOM 113 O OXT . ALA A 1 16 ? -2.218 -12.137 -8.089 1.00 80.85 16 A 1 #