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1i9o

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[[Image:1i9o.jpg|left|200px]]
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[[Image:1i9o.png|left|200px]]
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{{STRUCTURE_1i9o| PDB=1i9o | SCENE= }}
{{STRUCTURE_1i9o| PDB=1i9o | SCENE= }}
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'''CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-BENZAMIDE'''
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===CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-BENZAMIDE===
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==Overview==
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Intermolecular interactions of eleven different fluoroaromatic inhibitors are probed within the scaffolding of the crystal lattice of Phe-131--&gt;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.
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(as it appears on PubMed at http://www.pubmed.gov), where 11572683 is the PubMed ID number.
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{{ABSTRACT_PUBMED_11572683}}
==About this Structure==
==About this Structure==
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[[Category: Kim, C Y.]]
[[Category: Kim, C Y.]]
[[Category: Human carbonic anhydrase ii]]
[[Category: Human carbonic anhydrase ii]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May 2 19:44:49 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 1 10:37:57 2008''

Revision as of 07:37, 1 July 2008

Image:1i9o.png

Template:STRUCTURE 1i9o

CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-BENZAMIDE

Template:ABSTRACT PUBMED 11572683

About this Structure

1I9O is a Single protein structure of sequence from Homo sapiens. 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

Page seeded by OCA on Tue Jul 1 10:37:57 2008

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