Structure of PDB 3s68 Chain A

Receptor sequence
>3s68A (length=213) Species: 10116 (Rattus norvegicus) [Search protein sequence]
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDA
VIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQM
LNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTL
LLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMK
VVDGLEKAIYQGP
3D structure
PDB3s68 Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
ChainA
Resolution1.85 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 TCW A W38 W143 K144 N170 P174 E199 W36 W141 K142 N168 P172 E197 PDBbind-CN: -logKd/Ki=8.66,IC50=2.2nM
BindingDB: IC50=2.2nM
BS03 SAM A M40 V42 G66 A67 Y68 S72 E90 M91 A118 S119 D141 H142 W143 M38 V40 G64 A65 Y66 S70 E88 M89 A116 S117 D139 H140 W141
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:3s68, PDBe:3s68, PDBj:3s68
PDBsum3s68
PubMed22349227
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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