Structure of PDB 4xue Chain A

Receptor sequence
>4xueA (length=214) Species: 9606 (Homo sapiens) [Search protein sequence]
GDTKEQRILNHVLQHAEPGNAQSVLEAIDTYCEQKEWAMNVGDKKGKIVD
AVIQEHQPSVLLELGAYCGYSAVRMARLLSPGARLITIEINPDCAAITQR
MVDFAGVKDKVTLVVGASQDIIPQLKKKYDVDTLDMVFLDHWKDRYLPDT
LLLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFECTHYQSFLEYR
EVVDGLEKAIYKGP
3D structure
PDB4xue Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).
ChainA
Resolution2.3 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) D140 K143 D168 N169 E198
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 A M90 D191 W193 K194 N220 E249 M39 D140 W142 K143 N169 E198 MOAD: ic50>5000nM
BindingDB: IC50=170nM
BS02 MG A D191 D219 N220 D140 D168 N169
BS03 SAM A M90 N91 V92 G116 Y118 S122 E140 I141 S169 D191 H192 W193 M39 N40 V41 G65 Y67 S71 E89 I90 S118 D140 H141 W142
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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