1q65: Difference between revisions

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[[Image:1q65.~~gif~~|left|200px]]

[[Image:1q65.png|left|200px]]

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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~~'''~~

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

~~==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.

The line below this paragraph, {{ABSTRACT_PUBMED_15050823}}, adds the Publication Abstract to the page

(as it appears on PubMed at http://www.pubmed.gov), where 15050823 is the PubMed ID number.

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==About this Structure==

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[[Category: Stubbs, M T.]]

[[Category: Transferase]]

''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on ~~Sat May 3 05~~:54:46 2008''

''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 29 02:28:22 2008''

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-[[Image:1q65.gif|left|200px]]
+{{Seed}}
+[[Image:1q65.png|left|200px]]
 <!--
@@ Line 9: / Line 10: @@
 {{STRUCTURE_1q65|  PDB=1q65  |  SCENE=  }}
-'''CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-DIAMINO-8-(2-dimethylaminoethylsulfanylmethyl)-3H-QUINAZOLIN-4-ONE crystallized at pH 5.5'''
+===CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2,6-DIAMINO-8-(2-dimethylaminoethylsulfanylmethyl)-3H-QUINAZOLIN-4-ONE crystallized at pH 5.5===
-==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.
+The line below this paragraph, {{ABSTRACT_PUBMED_15050823}}, adds the Publication Abstract to the page
+(as it appears on PubMed at http://www.pubmed.gov), where 15050823 is the PubMed ID number.
+-->
+{{ABSTRACT_PUBMED_15050823}}
 ==About this Structure==
@@ Line 30: / Line 34: @@
 [[Category: Stubbs, M T.]]
 [[Category: Transferase]]
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May  3 05:54:46 2008''
+''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jul 29 02:28:22 2008''