3bl0

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spinqualitylabelsall models 3bl0, resolution 1.90Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image

Carbonic anhydrase inhibitors. Interaction of 2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies

Overview

2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide was tested for, its interaction with the 12 catalytically active mammalian carbonic, anhydrase (CA, EC 4.2.1.1) isozymes, CA I-XIV. The compound is a potent, inhibitor of CA IV, VII, IX, XII, and XIII (K(I)s of 0.61-39nM), a medium, potency inhibitor of CA II and VA (K(I)s of 121-438nM), and a weak, inhibitor against the other isoforms (CA III, VB, VI, and XIV), making it, a very interesting candidate for situations in which a strong/selective, inhibition of certain isozymes is needed. The crystal structure of the hCA, II adduct of this sulfonamide revealed interesting interactions between, the inhibitor and the enzyme which are quite different from those observed, in the adducts of CA II with the structurally related aliphatic, derivatives zonisamide, 2-amino-1,3,4-thiadiazolyl-5-difluoromethanesulfonamide, and, 2-dimethylamino-5-[sulfonamido-(aminomethyl)]-1,3,4-thiadiazole reported, earlier.

About this Structure

3BL0 is a Single protein structure of sequence from Homo sapiens with , and as ligands. Active as Carbonate dehydratase, with EC number 4.2.1.1 Known structural/functional Sites: , and . Full crystallographic information is available from OCA.

Reference

Carbonic anhydrase inhibitors. Interaction of 2-N,N-dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with 12 mammalian isoforms: Kinetic and X-ray crystallographic studies., Temperini C, Cecchi A, Boyle NA, Scozzafava A, Cabeza JE, Wentworth P Jr, Blackburn GM, Supuran CT, Bioorg Med Chem Lett. 2007 Dec 15;. PMID:18162396

Page seeded by OCA on Wed Jan 23 10:59:47 2008