Structure of PDB 6gy1 Chain A Binding Site BS03

Receptor Information
>6gy1 Chain A (length=212) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDA
VIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQM
LNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTL
LLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMK
VVDGLEKAIYQG
Ligand information
Ligand IDFGQ
InChIInChI=1S/C16H12FNO3S/c1-10-4-6-11(7-5-10)22(20,21)14-9-13(17)16(19)15-12(14)3-2-8-18-15/h2-9,19H,1H3
InChIKeyVRULDRRQTAPONR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)c2cc(F)c(O)c3ncccc23
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)S(=O)(=O)c2cc(c(c3c2cccn3)O)F
FormulaC16 H12 F N O3 S
Name7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol
ChEMBLCHEMBL4177089
DrugBank
ZINC
PDB chain6gy1 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gy1 Optimization of 8-Hydroxyquinolines as Inhibitors of Catechol O-Methyltransferase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M40 D141 H142 W143 K144 N170 E199
Binding residue
(residue number reindexed from 1)		M38 D139 H140 W141 K142 N168 E197
Annotation score1
Binding affinityMOAD: ic50=0.501uM
PDBbind-CN: -logKd/Ki=6.30,IC50=0.50uM
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K144 D169 N170 E199
Catalytic site (residue number reindexed from 1) D139 K142 D167 N168 E197
Enzyme Commision number 2.1.1.6: catechol O-methyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008171 O-methyltransferase activity
GO:0016206 catechol O-methyltransferase activity
Biological Process
GO:0006584 catecholamine metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6gy1, PDBe:6gy1, PDBj:6gy1
PDBsum6gy1
PubMed30272964
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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