Structure of PDB 4xud Chain A Binding Site BS01

Receptor Information
>4xud Chain A (length=218) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLLAGDTKEQRILNHVLQHAEPGNAQSVLEAIDTYCEQKEWAMNVGDKKG
KIVDAVIQEHQPSVLLELGAYCGYSAVRMARLLSPGARLITIEINPDCAA
ITQRMVDFAGVKDKVTLVVGASQDIIPQLKKKYDVDTLDMVFLDHWKDRY
LPDTLLLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFECTHYQSF
LEYREVVDGLEKAIYKGP
Ligand information
Ligand ID43H
InChIInChI=1S/C17H14BNO4/c20-16-11-19(10-15(17(16)21)18(22)23)14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-11,20,22-23H
InChIKeyRJVMGRMKRJSOAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2B(C1=CN(C=C(C1=O)O)c2cccc(c2)c3ccccc3)(O)O
CACTVS 3.385OB(O)C1=CN(C=C(O)C1=O)c2cccc(c2)c3ccccc3
ACDLabs 12.01O=C3C(=CN(c2cccc(c1ccccc1)c2)C=C3O)B(O)O
FormulaC17 H14 B N O4
Name[1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid
ChEMBLCHEMBL3425744
DrugBank
ZINCZINC000199167708
PDB chain4xud 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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PDB4xud Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W88 W193 K194 N220 L248 E249
Binding residue
(residue number reindexed from 1)		W41 W146 K147 N173 L201 E202
Annotation score1
Binding affinityMOAD: ic50=200nM
BindingDB: IC50=200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D191 K194 D219 N220 E249
Catalytic site (residue number reindexed from 1) D144 K147 D172 N173 E202
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:4xud, PDBe:4xud, PDBj:4xud
PDBsum4xud
PubMed25815153
UniProtP21964|COMT_HUMAN Catechol O-methyltransferase (Gene Name=COMT)

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