Structure of PDB 7bhv Chain A Binding Site BS01

Receptor Information
>7bhv Chain A (length=380) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMI
LLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSP
DIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLA
ELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCL
DEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRK
IIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVL
VQVSYAIGVSHPLSISIFHYGTSQKSERELLEIVKKNFDLRPGVIVRDLD
LKKPIYQRTAAYGHFGRDSFPWEVPKKLKY
Ligand information
Ligand IDTQB
InChIInChI=1S/C16H14ClN3O/c1-19(2)15-13-9-8-11(17)10-14(13)20(16(21)18-15)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyJMLJEYLWRAPHBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)C1=NC(=O)N(c2ccccc2)c3cc(Cl)ccc13
OpenEye OEToolkits 2.0.7CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3ccccc3
FormulaC16 H14 Cl N3 O
Name7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one
ChEMBLCHEMBL5090022
DrugBank
ZINC
PDB chain7bhv Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bhv Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
Resolution1.16 Å
Binding residue
(original residue number in PDB)		F18 F20 W274 G275 R313
Binding residue
(residue number reindexed from 1)		F3 F5 W259 G260 R298
Annotation score1
Binding affinityBindingDB: IC50=<200nM
Enzymatic activity
Catalytic site (original residue number in PDB) H29 D31 K32 E57 E70 K181 F250 D258 A259 R264 K265 K285 K289 D291
Catalytic site (residue number reindexed from 1) H14 D16 K17 E42 E55 K166 F235 D243 A244 R249 K250 K270 K274 D276
Enzyme Commision number 2.5.1.6: methionine adenosyltransferase.
Gene Ontology
Molecular Function
GO:0004478 methionine adenosyltransferase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0036094 small molecule binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006556 S-adenosylmethionine biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0034214 protein hexamerization
GO:0051291 protein heterooligomerization
GO:0061431 cellular response to methionine
GO:1904263 positive regulation of TORC1 signaling
GO:1990830 cellular response to leukemia inhibitory factor
Cellular Component
GO:0005829 cytosol
GO:0048269 methionine adenosyltransferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7bhv, PDBe:7bhv, PDBj:7bhv
PDBsum7bhv
PubMed33900758
UniProtP31153|METK2_HUMAN S-adenosylmethionine synthase isoform type-2 (Gene Name=MAT2A)

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