Structure of PDB 4xue Chain A Binding Site BS02

Receptor Information

>4xue Chain A (length=214) Species: 9606 (Homo sapiens)

GDTKEQRILNHVLQHAEPGNAQSVLEAIDTYCEQKEWAMNVGDKKGKIVD
AVIQEHQPSVLLELGAYCGYSAVRMARLLSPGARLITIEINPDCAAITQR
MVDFAGVKDKVTLVVGASQDIIPQLKKKYDVDTLDMVFLDHWKDRYLPDT
LLLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFECTHYQSFLEYR
EVVDGLEKAIYKGP

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: 4xue Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4xue Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): D191 D219 N220
• Binding residue (residue number reindexed from 1): D140 D168 N169
• Annotation score: 1

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.

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:4xue, PDBe:4xue, PDBj:4xue
• PDBsum: 4xue
• PubMed: 25815153
• UniProt: P21964|COMT_HUMAN Catechol O-methyltransferase (Gene Name=COMT)