1i9m

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spinqualitylabelsall models 1i9m, resolution 1.84Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image

CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,4-DIFLUOROPHENYL)METHYL]-BENZAMIDE

Contents 1 Overview 2 Disease 3 About this Structure 4 Reference

Overview

Intermolecular interactions of eleven different fluoroaromatic inhibitors, are probed within the scaffolding of the crystal lattice of Phe-131-->Val, carbonic anhydrase II. The degree and pattern of fluorine substitution on, the inhibitor benzyl ring modulate its size, shape, and electronic, character. In turn, these properties affect the geometry of intermolecular, interactions between the fluoroaromatic rings of two different inhibitor, molecules bound in the crystal lattice, as determined by X-ray, crystallography. Depending on the degree and pattern of fluorine, substitution, we observe a face-to-face (aromatic-aromatic) interaction, an atom-to-face (carbonyl-aromatic) interaction, or no interaction at all., These interaction geometries are analyzed with regard to van der Waals, electrostatic, and possible charge-transfer effects. For the, aromatic-aromatic interactions investigated in this study, with aromatic, ring quadrupoles specifically "tuned" by the degree and pattern of, fluorination, the structural results suggest that London forces and, charge-transfer complexation dominate over weakly polar electrostatic, interactions in the association of aromatic ring pairs.

Disease

Known disease associated with this structure: Osteopetrosis, autosomal recessive 3, with renal tubular acidosis OMIM:[611492]

About this Structure

1I9M is a Single protein structure of sequence from Homo sapiens with ZN, HG and INW as ligands. Active as Carbonate dehydratase, with EC number 4.2.1.1 Full crystallographic information is available from OCA.

Reference

Fluoroaromatic-fluoroaromatic interactions between inhibitors bound in the crystal lattice of human carbonic anhydrase II., Kim CY, Chandra PP, Jain A, Christianson DW, J Am Chem Soc. 2001 Oct 3;123(39):9620-7. PMID:11572683[[Category: 4-(aminosulfonyl)-n-[(2]] [[Category: 4-difluorophenyl)methyl]-benzamide]]

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