Structure of PDB 4xud Chain A

Receptor sequence
>4xudA (length=218) Species: 9606 (Homo sapiens) [Search protein sequence]
NLLAGDTKEQRILNHVLQHAEPGNAQSVLEAIDTYCEQKEWAMNVGDKKG
KIVDAVIQEHQPSVLLELGAYCGYSAVRMARLLSPGARLITIEINPDCAA
ITQRMVDFAGVKDKVTLVVGASQDIIPQLKKKYDVDTLDMVFLDHWKDRY
LPDTLLLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFECTHYQSF
LEYREVVDGLEKAIYKGP
3D structure
PDB4xud Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).
ChainA
Resolution2.4 Å
3D
structure
Catalytic site residues are labeled in the structure
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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.
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 43H A W88 W193 K194 N220 L248 E249 W41 W146 K147 N173 L201 E202 MOAD: ic50=200nM
BindingDB: IC50=200nM
BS02 MG A D191 D219 N220 D144 D172 N173
BS03 SAM A M90 N91 V92 G116 Y118 Y121 S122 E140 I141 S169 D191 H192 W193 M43 N44 V45 G69 Y71 Y74 S75 E93 I94 S122 D144 H145 W146
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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