View source for 1q63

[[Image:1q63.gif|left|200px]]<br /><applet load="1q63" size="350" color="white" frame="true" align="right" spinBox="true" 
caption="1q63, resolution 1.85&Aring;" />
'''CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-Diamino-8-(1H-imidazol-2-ylsulfanylmethyl)-3H-quinazoline-4-one crystallized at pH 5.5'''<br />

==Overview==
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.

==About this Structure==
1Q63 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Zymomonas_mobilis Zymomonas mobilis] with <scene name='pdbligand=ZN:'>ZN</scene> and <scene name='pdbligand=AIQ:'>AIQ</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Queuine_tRNA-ribosyltransferase Queuine tRNA-ribosyltransferase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.4.2.29 2.4.2.29] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1Q63 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:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=15050823 15050823]
[[Category: Queuine tRNA-ribosyltransferase]]
[[Category: Single protein]]
[[Category: Zymomonas mobilis]]
[[Category: Brenk, R.]]
[[Category: Garcia, G A.]]
[[Category: Klebe, G.]]
[[Category: Meyer, E.]]
[[Category: Reuter, K.]]
[[Category: Stubbs, M T.]]
[[Category: AIQ]]
[[Category: ZN]]
[[Category: transferase]]

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