# 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_spkb37784 # _entry.id spkb37784 # 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" "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" "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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([C@@H](C(=O)O)N)O ? "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 THR 3 1 n PHE 4 1 n ALA 5 1 n THR 6 1 n LEU 7 1 n ALA 8 1 n ILE 9 1 n PHE 10 1 n ILE 11 1 n SER 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 @ 2025-07-02 19:16:20)" _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 96.07 _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 89.61 1 1 A ASN 2 2 93.11 1 2 A THR 3 2 96.37 1 3 A PHE 4 2 96.12 1 4 A ALA 5 2 98.21 1 5 A THR 6 2 97.55 1 6 A LEU 7 2 96.93 1 7 A ALA 8 2 98.07 1 8 A ILE 9 2 97.42 1 9 A PHE 10 2 96.64 1 10 A ILE 11 2 97.26 1 11 A SER 12 2 97.36 1 12 A ALA 13 2 98.45 1 13 A CYS 14 2 97.59 1 14 A LEU 15 2 96.39 1 15 A ALA 16 2 92.20 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 THR . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n THR . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n ILE . 9 A 9 A 10 1 n PHE . 10 A 10 A 11 1 n ILE . 11 A 11 A 12 1 n SER . 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 ? -6.193 -8.311 4.467 1.00 93.68 1 A 1 ATOM 2 C CA . MET A 1 1 ? -5.789 -6.948 4.821 1.00 94.48 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.502 -6.552 4.094 1.00 94.91 1 A 1 ATOM 4 O O . MET A 1 1 ? -3.577 -6.017 4.688 1.00 93.99 1 A 1 ATOM 5 C CB . MET A 1 1 ? -5.575 -6.853 6.328 1.00 91.54 1 A 1 ATOM 6 C CG . MET A 1 1 ? -4.624 -7.916 6.849 1.00 87.48 1 A 1 ATOM 7 S SD . MET A 1 1 ? -4.762 -8.071 8.629 1.00 84.80 1 A 1 ATOM 8 C CE . MET A 1 1 ? -3.541 -9.331 8.926 1.00 76.03 1 A 1 ATOM 9 N N . ASN A 1 2 ? -4.477 -6.835 2.818 1.00 93.92 2 A 1 ATOM 10 C CA . ASN A 1 2 ? -3.315 -6.510 2.003 1.00 96.08 2 A 1 ATOM 11 C C . ASN A 1 2 ? -3.501 -5.166 1.304 1.00 97.19 2 A 1 ATOM 12 O O . ASN A 1 2 ? -2.536 -4.446 1.056 1.00 96.70 2 A 1 ATOM 13 C CB . ASN A 1 2 ? -3.093 -7.613 0.969 1.00 94.40 2 A 1 ATOM 14 C CG . ASN A 1 2 ? -4.393 -8.011 0.286 1.00 91.16 2 A 1 ATOM 15 O OD1 . ASN A 1 2 ? -5.264 -7.189 0.074 1.00 89.49 2 A 1 ATOM 16 N ND2 . ASN A 1 2 ? -4.510 -9.282 -0.048 1.00 85.95 2 A 1 ATOM 17 N N . THR A 1 3 ? -4.737 -4.840 1.005 1.00 97.26 3 A 1 ATOM 18 C CA . THR A 1 3 ? -5.046 -3.581 0.335 1.00 97.64 3 A 1 ATOM 19 C C . THR A 1 3 ? -4.634 -2.393 1.195 1.00 97.99 3 A 1 ATOM 20 O O . THR A 1 3 ? -4.018 -1.442 0.715 1.00 97.63 3 A 1 ATOM 21 C CB . THR A 1 3 ? -6.546 -3.490 0.040 1.00 97.01 3 A 1 ATOM 22 O OG1 . THR A 1 3 ? -6.977 -4.691 -0.596 1.00 93.87 3 A 1 ATOM 23 C CG2 . THR A 1 3 ? -6.831 -2.308 -0.865 1.00 93.16 3 A 1 ATOM 24 N N . PHE A 1 4 ? -4.988 -2.451 2.465 1.00 98.20 4 A 1 ATOM 25 C CA . PHE A 1 4 ? -4.655 -1.374 3.392 1.00 98.20 4 A 1 ATOM 26 C C . PHE A 1 4 ? -3.145 -1.290 3.589 1.00 98.41 4 A 1 ATOM 27 O O . PHE A 1 4 ? -2.567 -0.206 3.654 1.00 98.27 4 A 1 ATOM 28 C CB . PHE A 1 4 ? -5.344 -1.625 4.734 1.00 97.77 4 A 1 ATOM 29 C CG . PHE A 1 4 ? -5.773 -0.336 5.386 1.00 96.18 4 A 1 ATOM 30 C CD1 . PHE A 1 4 ? -4.840 0.637 5.694 1.00 94.38 4 A 1 ATOM 31 C CD2 . PHE A 1 4 ? -7.110 -0.108 5.686 1.00 94.51 4 A 1 ATOM 32 C CE1 . PHE A 1 4 ? -5.223 1.832 6.286 1.00 93.79 4 A 1 ATOM 33 C CE2 . PHE A 1 4 ? -7.501 1.080 6.285 1.00 93.75 4 A 1 ATOM 34 C CZ . PHE A 1 4 ? -6.557 2.053 6.585 1.00 93.82 4 A 1 ATOM 35 N N . ALA A 1 5 ? -2.500 -2.435 3.686 1.00 98.17 5 A 1 ATOM 36 C CA . ALA A 1 5 ? -1.049 -2.496 3.874 1.00 98.24 5 A 1 ATOM 37 C C . ALA A 1 5 ? -0.336 -1.853 2.690 1.00 98.42 5 A 1 ATOM 38 O O . ALA A 1 5 ? 0.596 -1.068 2.864 1.00 98.25 5 A 1 ATOM 39 C CB . ALA A 1 5 ? -0.614 -3.946 4.028 1.00 97.99 5 A 1 ATOM 40 N N . THR A 1 6 ? -0.770 -2.189 1.499 1.00 98.35 6 A 1 ATOM 41 C CA . THR A 1 6 ? -0.175 -1.648 0.278 1.00 98.35 6 A 1 ATOM 42 C C . THR A 1 6 ? -0.384 -0.141 0.210 1.00 98.42 6 A 1 ATOM 43 O O . THR A 1 6 ? 0.498 0.601 -0.227 1.00 98.23 6 A 1 ATOM 44 C CB . THR A 1 6 ? -0.809 -2.299 -0.954 1.00 98.10 6 A 1 ATOM 45 O OG1 . THR A 1 6 ? -0.764 -3.716 -0.818 1.00 95.88 6 A 1 ATOM 46 C CG2 . THR A 1 6 ? -0.060 -1.893 -2.216 1.00 95.54 6 A 1 ATOM 47 N N . LEU A 1 7 ? -1.543 0.296 0.656 1.00 98.16 7 A 1 ATOM 48 C CA . LEU A 1 7 ? -1.870 1.717 0.654 1.00 98.15 7 A 1 ATOM 49 C C . LEU A 1 7 ? -0.872 2.491 1.512 1.00 98.36 7 A 1 ATOM 50 O O . LEU A 1 7 ? -0.409 3.562 1.129 1.00 98.35 7 A 1 ATOM 51 C CB . LEU A 1 7 ? -3.284 1.920 1.202 1.00 98.01 7 A 1 ATOM 52 C CG . LEU A 1 7 ? -3.832 3.317 0.949 1.00 96.06 7 A 1 ATOM 53 C CD1 . LEU A 1 7 ? -4.235 3.463 -0.510 1.00 93.83 7 A 1 ATOM 54 C CD2 . LEU A 1 7 ? -5.020 3.584 1.858 1.00 94.52 7 A 1 ATOM 55 N N . ALA A 1 8 ? -0.552 1.946 2.668 1.00 98.08 8 A 1 ATOM 56 C CA . ALA A 1 8 ? 0.392 2.581 3.587 1.00 98.07 8 A 1 ATOM 57 C C . ALA A 1 8 ? 1.775 2.682 2.955 1.00 98.27 8 A 1 ATOM 58 O O . ALA A 1 8 ? 2.485 3.669 3.139 1.00 98.11 8 A 1 ATOM 59 C CB . ALA A 1 8 ? 0.473 1.769 4.872 1.00 97.84 8 A 1 ATOM 60 N N . ILE A 1 9 ? 2.153 1.650 2.224 1.00 98.17 9 A 1 ATOM 61 C CA . ILE A 1 9 ? 3.456 1.618 1.562 1.00 98.10 9 A 1 ATOM 62 C C . ILE A 1 9 ? 3.540 2.706 0.494 1.00 98.21 9 A 1 ATOM 63 O O . ILE A 1 9 ? 4.570 3.369 0.342 1.00 98.02 9 A 1 ATOM 64 C CB . ILE A 1 9 ? 3.695 0.236 0.920 1.00 97.94 9 A 1 ATOM 65 C CG1 . ILE A 1 9 ? 3.754 -0.849 1.995 1.00 97.18 9 A 1 ATOM 66 C CG2 . ILE A 1 9 ? 5.006 0.245 0.122 1.00 96.79 9 A 1 ATOM 67 C CD1 . ILE A 1 9 ? 3.541 -2.240 1.438 1.00 94.93 9 A 1 ATOM 68 N N . PHE A 1 10 ? 2.456 2.866 -0.239 1.00 98.11 10 A 1 ATOM 69 C CA . PHE A 1 10 ? 2.406 3.872 -1.298 1.00 98.00 10 A 1 ATOM 70 C C . PHE A 1 10 ? 2.595 5.272 -0.715 1.00 98.24 10 A 1 ATOM 71 O O . PHE A 1 10 ? 3.373 6.075 -1.226 1.00 98.10 10 A 1 ATOM 72 C CB . PHE A 1 10 ? 1.058 3.780 -2.019 1.00 97.72 10 A 1 ATOM 73 C CG . PHE A 1 10 ? 1.169 4.120 -3.486 1.00 96.87 10 A 1 ATOM 74 C CD1 . PHE A 1 10 ? 1.845 3.268 -4.348 1.00 95.26 10 A 1 ATOM 75 C CD2 . PHE A 1 10 ? 0.594 5.275 -3.991 1.00 95.61 10 A 1 ATOM 76 C CE1 . PHE A 1 10 ? 1.952 3.573 -5.703 1.00 95.07 10 A 1 ATOM 77 C CE2 . PHE A 1 10 ? 0.698 5.585 -5.347 1.00 94.85 10 A 1 ATOM 78 C CZ . PHE A 1 10 ? 1.378 4.733 -6.205 1.00 95.23 10 A 1 ATOM 79 N N . ILE A 1 11 ? 1.869 5.538 0.351 1.00 98.14 11 A 1 ATOM 80 C CA . ILE A 1 11 ? 1.950 6.843 1.007 1.00 98.06 11 A 1 ATOM 81 C C . ILE A 1 11 ? 3.317 7.032 1.664 1.00 98.30 11 A 1 ATOM 82 O O . ILE A 1 11 ? 3.899 8.120 1.621 1.00 98.20 11 A 1 ATOM 83 C CB . ILE A 1 11 ? 0.845 6.973 2.066 1.00 97.87 11 A 1 ATOM 84 C CG1 . ILE A 1 11 ? -0.534 6.835 1.416 1.00 96.84 11 A 1 ATOM 85 C CG2 . ILE A 1 11 ? 0.953 8.330 2.764 1.00 96.48 11 A 1 ATOM 86 C CD1 . ILE A 1 11 ? -1.621 6.538 2.422 1.00 94.20 11 A 1 ATOM 87 N N . SER A 1 12 ? 3.817 5.980 2.269 1.00 98.45 12 A 1 ATOM 88 C CA . SER A 1 12 ? 5.118 6.026 2.939 1.00 98.39 12 A 1 ATOM 89 C C . SER A 1 12 ? 6.222 6.368 1.946 1.00 98.55 12 A 1 ATOM 90 O O . SER A 1 12 ? 7.148 7.117 2.258 1.00 98.25 12 A 1 ATOM 91 C CB . SER A 1 12 ? 5.416 4.678 3.593 1.00 97.89 12 A 1 ATOM 92 O OG . SER A 1 12 ? 6.571 4.763 4.383 1.00 92.61 12 A 1 ATOM 93 N N . ALA A 1 13 ? 6.121 5.809 0.751 1.00 98.54 13 A 1 ATOM 94 C CA . ALA A 1 13 ? 7.115 6.052 -0.293 1.00 98.50 13 A 1 ATOM 95 C C . ALA A 1 13 ? 7.156 7.532 -0.661 1.00 98.61 13 A 1 ATOM 96 O O . ALA A 1 13 ? 8.231 8.106 -0.853 1.00 98.34 13 A 1 ATOM 97 C CB . ALA A 1 13 ? 6.781 5.214 -1.519 1.00 98.24 13 A 1 ATOM 98 N N . CYS A 1 14 ? 5.994 8.137 -0.748 1.00 98.28 14 A 1 ATOM 99 C CA . CYS A 1 14 ? 5.895 9.557 -1.090 1.00 98.27 14 A 1 ATOM 100 C C . CYS A 1 14 ? 6.297 10.430 0.095 1.00 98.31 14 A 1 ATOM 101 O O . CYS A 1 14 ? 6.829 11.526 -0.076 1.00 97.58 14 A 1 ATOM 102 C CB . CYS A 1 14 ? 4.455 9.874 -1.511 1.00 97.65 14 A 1 ATOM 103 S SG . CYS A 1 14 ? 4.289 11.572 -2.096 1.00 95.44 14 A 1 ATOM 104 N N . LEU A 1 15 ? 6.028 9.940 1.279 1.00 98.02 15 A 1 ATOM 105 C CA . LEU A 1 15 ? 6.339 10.664 2.507 1.00 97.98 15 A 1 ATOM 106 C C . LEU A 1 15 ? 7.847 10.697 2.756 1.00 98.12 15 A 1 ATOM 107 O O . LEU A 1 15 ? 8.351 11.565 3.467 1.00 97.65 15 A 1 ATOM 108 C CB . LEU A 1 15 ? 5.608 10.002 3.688 1.00 97.35 15 A 1 ATOM 109 C CG . LEU A 1 15 ? 5.658 10.776 5.008 1.00 95.68 15 A 1 ATOM 110 C CD1 . LEU A 1 15 ? 6.988 10.591 5.691 1.00 93.61 15 A 1 ATOM 111 C CD2 . LEU A 1 15 ? 5.380 12.253 4.759 1.00 92.72 15 A 1 ATOM 112 N N . ALA A 1 16 ? 8.557 9.762 2.134 1.00 96.77 16 A 1 ATOM 113 C CA . ALA A 1 16 ? 10.015 9.655 2.287 1.00 95.30 16 A 1 ATOM 114 C C . ALA A 1 16 ? 10.630 11.027 2.577 1.00 94.02 16 A 1 ATOM 115 O O . ALA A 1 16 ? 11.300 11.170 3.620 1.00 90.76 16 A 1 ATOM 116 C CB . ALA A 1 16 ? 10.626 9.061 1.022 1.00 92.20 16 A 1 ATOM 117 O OXT . ALA A 1 16 ? 10.427 11.958 1.812 1.00 84.14 16 A 1 #