5K0B

Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole

Summary for 5K0B

• Entry DOI: 10.2210/pdb5k0b/pdb
• Descriptor: Catechol O-methyltransferase, 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole, PHOSPHATE ION, ... (8 entities in total)
• Functional Keywords: methyltransferase, neurotransmitter degradation, catechol, transferase
• Biological source: Rattus norvegicus (Norway Rat)
• Total number of polymer chains: 8
• Total formula weight: 200657.52

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 (2.36 Å)