Structure of PDB 5k0n Chain B Binding Site BS01

Receptor Information

>5k0n Chain B (length=220) Species: 10116 (Rattus norvegicus)

GDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMD
AVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQ
MLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDT
LLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYM
KVVDGLEKAIYQGPSSPDKS

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: 5k0n Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5k0n Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
• Resolution: 1.99 Å
• Binding residue (original residue number in PDB): N41 D141 N170
• Binding residue (residue number reindexed from 1): N40 D140 N169
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D141 K144 D169 N170 E199
• 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:5k0n, PDBe:5k0n, PDBj:5k0n
• PDBsum: 5k0n
• PubMed: 27685665
• UniProt: P22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)