Structure of PDB 3nw9 Chain A Binding Site BS01

Receptor Information

>3nw9 Chain A (length=213) Species: 10116 (Rattus norvegicus)

DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDA
VIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQM
LNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTL
LLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMK
VVDGLEKAIYQGP

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 3nw9 Chain A Residue 222

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3nw9 Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): D141 D169 N170
• Binding residue (residue number reindexed from 1): D139 D167 N168
• Annotation score: 1

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.

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:3nw9, PDBe:3nw9, PDBj:3nw9
• PDBsum: 3nw9
• PubMed: 21538606
• UniProt: P22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)