1i9o: Difference between revisions

Revision as of 19:44, 2 May 2008

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

OverviewOverview

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.

About this StructureAbout this Structure

1I9O is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

ReferenceReference

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 Fri May 2 19:44:49 2008

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OCA

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 [[Image:1i9o.jpg|left|200px]]
- {{Structure
+<!--
-|PDB= 1i9o |SIZE=350|CAPTION= <scene name='initialview01'>1i9o</scene>, resolution 1.86&Aring;
+The line below this paragraph, containing "STRUCTURE_1i9o", creates the "Structure Box" on the page.
-|SITE=
+You may change the PDB parameter (which sets the PDB file loaded into the applet)
-|LIGAND= <scene name='pdbligand=HG:MERCURY+(II)+ION'>HG</scene>, <scene name='pdbligand=IOC:4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-BENZAMIDE'>IOC</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene>
+or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
-|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Carbonate_dehydratase Carbonate dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.1 4.2.1.1] </span>
+or leave the SCENE parameter empty for the default display.
-|GENE=
+-->
-|DOMAIN=
+{{STRUCTURE_1i9o|  PDB=1i9o  |  SCENE=  }}
-|RELATEDENTRY=[[1i9l|1I9L]], [[1i9m|1I9M]], [[1i9n|1I9N]], [[1i9p|1I9P]], [[1i9q|1I9Q]]
-|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1i9o FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1i9o OCA], [http://www.ebi.ac.uk/pdbsum/1i9o PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1i9o RCSB]</span>
-}}
 '''CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-BENZAMIDE'''
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 [[Category: Jain, A.]]
 [[Category: Kim, C Y.]]
-[[Category: 4-(aminosulfonyl)-n-[(2,3,4-trifluorophenyl)methyl]-benzamide]]
+[[Category: Human carbonic anhydrase ii]]
-[[Category: human carbonic anhydrase ii]]
+''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May  2 19:44:49 2008''
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 21:16:37 2008''