1ze8

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[[Image:1ze8.gif|left|200px]]
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{{STRUCTURE_1ze8| PDB=1ze8 | SCENE= }}
{{STRUCTURE_1ze8| PDB=1ze8 | SCENE= }}
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'''Carbonic anhydrase II in complex with a membrane-impermeant sulfonamide inhibitor'''
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===Carbonic anhydrase II in complex with a membrane-impermeant sulfonamide inhibitor===
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==Overview==
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Structure for the adduct of carbonic anhydrase II with 1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyridinium perchlorate, a membrane-impermeant antitumor sulfonamide, is reported. The phenylethyl moiety fills the active site, making van der Waals interactions with side chains of Gln192, Val121, Phe131, Leu198, Thr200. The 2,4,6-trimethylpyridinium functionality is at van der Waals distance from the aliphatic chain of Ile91 being involved in strong offset face-to-face stacking with Phe131. Analyzing X-ray crystal structures of such adducts, two binding modes were observed: some inhibitors bind with their tail within the hydrophobic half of the active site, defined by residues Phe131, Val135, Leu198, Pro202, Leu204. Other derivatives bind with their tail in a different region, pointing toward the hydrophilic half and making strong parallel stacking with Phe131. This interaction orients the inhibitor toward the hydrophilic part of the active site. Impossibility to participate in it leads to its binding within the hydrophobic half. Such findings are relevant for designing better inhibitors targeting isozymes II, IX, and XII, some of which are overexpressed in hypoxic tumors.
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(as it appears on PubMed at http://www.pubmed.gov), where 16134940 is the PubMed ID number.
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{{ABSTRACT_PUBMED_16134940}}
==About this Structure==
==About this Structure==
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[[Category: Supuran, C T.]]
[[Category: Supuran, C T.]]
[[Category: Twisted beta-sheet]]
[[Category: Twisted beta-sheet]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 17:31:01 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 10:53:13 2008''

Revision as of 07:53, 28 July 2008

Image:1ze8.png

Template:STRUCTURE 1ze8

Carbonic anhydrase II in complex with a membrane-impermeant sulfonamide inhibitor

Template:ABSTRACT PUBMED 16134940

About this Structure

1ZE8 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Carbonic anhydrase inhibitors: stacking with Phe131 determines active site binding region of inhibitors as exemplified by the X-ray crystal structure of a membrane-impermeant antitumor sulfonamide complexed with isozyme II., Menchise V, De Simone G, Alterio V, Di Fiore A, Pedone C, Scozzafava A, Supuran CT, J Med Chem. 2005 Sep 8;48(18):5721-7. PMID:16134940

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