Structure of PDB 4xue Chain B Binding Site BS04

Receptor Information
>4xue Chain B (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGDTKEQRILNHVLQHAEPGNAQSVLEAIDTYCEQKEWAMNVGDKKGKIV
DAVIQEHQPSVLLELGAYCGYSAVRMARLLSPGARLITIEINPDCAAITQ
RMVDFAGVKDKVTLVVGASQDIIPQLKKKYDVDTLDMVFLDHWKDRYLPD
TLLLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFECTHYQSFLEY
REVVDGLEKAIYKGP
Ligand information
Ligand ID43J
InChIInChI=1S/C17H14N2O2/c1-19-16(18-11-15(20)17(19)21)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-11,20H,1H3
InChIKeyXFQLJHLLJPLAPL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)C(=CN=C1c2cccc(c2)c3ccccc3)O
OpenEye OEToolkits 1.9.2CN1C(=NC=C(C1=O)O)c2cccc(c2)c3ccccc3
ACDLabs 12.01O=C3C(O)=CN=C(c2cccc(c1ccccc1)c2)N3C
FormulaC17 H14 N2 O2
Name2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3H)-one
ChEMBLCHEMBL3425743
DrugBank
ZINCZINC000148067150
PDB chain4xue Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xue Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L64 R151
Binding residue
(residue number reindexed from 1)		L14 R101
Annotation score1
Binding affinityMOAD: ic50>5000nM
PDBbind-CN: -logKd/Ki=5.30,IC50>5000nM
BindingDB: IC50=170nM
Enzymatic activity
Catalytic site (original residue number in PDB) D191 K194 D219 N220 E249
Catalytic site (residue number reindexed from 1) D141 K144 D169 N170 E199
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4xue, PDBe:4xue, PDBj:4xue
PDBsum4xue
PubMed25815153
UniProtP21964|COMT_HUMAN Catechol O-methyltransferase (Gene Name=COMT)

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