Structure of PDB 3nwe Chain A

Receptor sequence
>3nweA (length=213) Species: 10116 (Rattus norvegicus) [Search protein sequence]
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDA
VIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQM
LNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTL
LLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMK
VVDGLEKAIYQGP
3D structure
PDB3nwe Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
ChainA
Resolution1.5 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) D141 K144 D169 N170 E199
Catalytic site (residue number reindexed from 1) D139 K142 D167 N168 E197
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 MG A D141 D169 N170 D139 D167 N168
BS02 662 A W38 M40 E90 I91 S119 Q120 D141 H142 W143 K144 R146 N170 P174 L198 E199 W36 M38 E88 I89 S117 Q118 D139 H140 W141 K142 R144 N168 P172 L196 E197 MOAD: ic50=25nM
PDBbind-CN: -logKd/Ki=7.60,IC50=25nM
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:3nwe, PDBe:3nwe, PDBj:3nwe
PDBsum3nwe
PubMed22349227
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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