5K0L

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

Summary for 5K0L

Entry DOI	10.2210/pdb5k0l/pdb
Descriptor	Catechol O-methyltransferase, MAGNESIUM ION, 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, ... (6 entities in total)
Functional Keywords	methyltransferase, neurotransmitter degradation, catechol, transferase
Biological source	Rattus norvegicus (Norway Rat)
Total number of polymer chains	4
Total formula weight	100703.29
Authors	Ehler, A.,Rodriguez-Sarmiento, R.M.,Rudolph, M.G. (deposition date: 2016-05-17, release date: 2016-09-07, Last modification date: 2019-06-12)
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 Cited by PubMed: 27685665 DOI: 10.1021/acs.jmedchem.6b00927 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.02 Å)

Structure validation