Structure of PDB 4xue Chain B

Receptor sequence

>4xueB (length=215) Species: 9606 (Homo sapiens)

AGDTKEQRILNHVLQHAEPGNAQSVLEAIDTYCEQKEWAMNVGDKKGKIV
DAVIQEHQPSVLLELGAYCGYSAVRMARLLSPGARLITIEINPDCAAITQ
RMVDFAGVKDKVTLVVGASQDIIPQLKKKYDVDTLDMVFLDHWKDRYLPD
TLLLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFECTHYQSFLEY
REVVDGLEKAIYKGP

3D structure

• PDB: 4xue Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).
• Chain: B
• Resolution: 2.3 Å

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.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	43J	B	M90 D191 W193 K194 N220 E249	M40 D141 W143 K144 N170 E199	MOAD: ic50>5000nM PDBbind-CN: -logKd/Ki=5.30,IC50>5000nM BindingDB: IC50=170nM
BS02	MG	B	D191 D219 N220	D141 D169 N170
BS03	SAM	B	M90 N91 V92 G116 Y118 Y121 S122 E140 I141 S169 D191 H192 W193	M40 N41 V42 G66 Y68 Y71 S72 E90 I91 S119 D141 H142 W143
BS04	43J	B	L64 R151	L14 R101	MOAD: ic50>5000nM PDBbind-CN: -logKd/Ki=5.30,IC50>5000nM BindingDB: IC50=170nM

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

External links

• PDB: RCSB:4xue, PDBe:4xue, PDBj:4xue
• PDBsum: 4xue
• PubMed: 25815153
• UniProt: P21964|COMT_HUMAN Catechol O-methyltransferase (Gene Name=COMT)