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1q65

From Proteopedia

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[[Image:1q65.gif|left|200px]]
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{{STRUCTURE_1q65| PDB=1q65 | SCENE= }}
{{STRUCTURE_1q65| PDB=1q65 | SCENE= }}
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'''CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-DIAMINO-8-(2-dimethylaminoethylsulfanylmethyl)-3H-QUINAZOLIN-4-ONE crystallized at pH 5.5'''
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===CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-DIAMINO-8-(2-dimethylaminoethylsulfanylmethyl)-3H-QUINAZOLIN-4-ONE crystallized at pH 5.5===
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==Overview==
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The enzyme tRNA-guanine transglycosylase (TGT) is involved in the pathogenicity of Shigellae. As the crystal structure of this protein is known, it is a putative target for the structure-based design of inhibitors. Here we report a crystallographic study of several new ligands exhibiting a 2,6-diamino-3H-quinazolin-4-one scaffold, which has been shown recently to be a promising template for TGT-inhibitors. Crystal structure analysis of these complexes has revealed an unexpected movement of the side-chain of Asp102. A detailed analysis of the water network disrupted by this rotation has lead to the derivation of a new composite pharmacophore. A virtual screening has been performed based on this pharmacophore hypothesis and several new inhibitors of micromolar binding affinity with new skeletons have been discovered.
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(as it appears on PubMed at http://www.pubmed.gov), where 15050823 is the PubMed ID number.
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{{ABSTRACT_PUBMED_15050823}}
==About this Structure==
==About this Structure==
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[[Category: Stubbs, M T.]]
[[Category: Stubbs, M T.]]
[[Category: Transferase]]
[[Category: Transferase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 05:54:46 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 29 02:28:22 2008''

Revision as of 23:28, 28 July 2008

Image:1q65.png

Template:STRUCTURE 1q65

CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-DIAMINO-8-(2-dimethylaminoethylsulfanylmethyl)-3H-QUINAZOLIN-4-ONE crystallized at pH 5.5

Template:ABSTRACT PUBMED 15050823

About this Structure

1Q65 is a Single protein structure of sequence from Zymomonas mobilis. Full crystallographic information is available from OCA.

Reference

Crystallographic study of inhibitors of tRNA-guanine transglycosylase suggests a new structure-based pharmacophore for virtual screening., Brenk R, Meyer EA, Reuter K, Stubbs MT, Garcia GA, Diederich F, Klebe G, J Mol Biol. 2004 Apr 16;338(1):55-75. PMID:15050823

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