2a3a

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[[Image:2a3a.gif|left|200px]]
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{{Seed}}
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[[Image:2a3a.png|left|200px]]
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{{STRUCTURE_2a3a| PDB=2a3a | SCENE= }}
{{STRUCTURE_2a3a| PDB=2a3a | SCENE= }}
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'''Crystal structure of Aspergillus fumigatus chitinase B1 in complex with theophylline'''
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===Crystal structure of Aspergillus fumigatus chitinase B1 in complex with theophylline===
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==Overview==
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Family 18 chitinases play key roles in a range of pathogenic organisms and are overexpressed in the asthmatic lung. By screening a library of marketed drug molecules, we have identified methylxanthine derivatives as possible inhibitor leads. These derivatives, theophylline, caffeine, and pentoxifylline, are used therapeutically as antiinflammatory agents, with pleiotropic mechanisms of action. Here it is shown that they are also competitive inhibitors against a fungal family 18 chitinase, with pentoxifylline being the most potent (K(i) of 37 microM). Crystallographic analysis of chitinase-inhibitor complexes revealed specific interactions with the active site, mimicking the reaction intermediate analog, allosamidin. Mutagenesis identified the key active site residues, conserved in mammalian chitinases, which contribute to inhibitor affinity. Enzyme assays also revealed that these methylxanthines are active against human chitinases.
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(as it appears on PubMed at http://www.pubmed.gov), where 16183021 is the PubMed ID number.
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{{ABSTRACT_PUBMED_16183021}}
==About this Structure==
==About this Structure==
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[[Category: Vora, K A.]]
[[Category: Vora, K A.]]
[[Category: Chitinase-theophylline complex]]
[[Category: Chitinase-theophylline complex]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 18:32:50 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 29 13:54:54 2008''

Revision as of 10:54, 29 July 2008

Image:2a3a.png

Template:STRUCTURE 2a3a

Crystal structure of Aspergillus fumigatus chitinase B1 in complex with theophylline

Template:ABSTRACT PUBMED 16183021

About this Structure

2A3A is a Single protein structure of sequence from Aspergillus fumigatus. Full crystallographic information is available from OCA.

Reference

Methylxanthine drugs are chitinase inhibitors: investigation of inhibition and binding modes., Rao FV, Andersen OA, Vora KA, Demartino JA, van Aalten DM, Chem Biol. 2005 Sep;12(9):973-80. PMID:16183021

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