5K0G

Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole

Summary for 5K0G

• Entry DOI: 10.2210/pdb5k0g/pdb
• Descriptor: Catechol O-methyltransferase, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole, ... (5 entities in total)
• Functional Keywords: methyltransferase, neurotransmitter degradation, catechol, transferase
• Biological source: Rattus norvegicus (Norway Rat)
• Cellular location: Isoform 2: Cytoplasm. Isoform 1: Cell membrane; Single-pass type II membrane protein; Extracellular side: P22734
• Total number of polymer chains: 2
• Total formula weight: 50225.41

Authors

Ehler, A.,rodriguez-Sarmiento, R.M.,Rudolph, M.G. (deposition date: 2016-05-17, release date: 2016-09-07, Last modification date: 2024-05-08)

• Primary citation: Lerner, C.,Jakob-Roetne, R.,Buettelmann, B.,Ehler, A.,Rudolph, M.,Rodriguez Sarmiento, R.M.; Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.; J. Med. Chem., 59:10163-10175, 2016; PubMed: 27685665; DOI: 10.1021/acs.jmedchem.6b00927

Experimental method

X-RAY DIFFRACTION (1.89 Å)