1q66
From Proteopedia
| Line 4: | Line 4: | ||
|PDB= 1q66 |SIZE=350|CAPTION= <scene name='initialview01'>1q66</scene>, resolution 1.75Å | |PDB= 1q66 |SIZE=350|CAPTION= <scene name='initialview01'>1q66</scene>, resolution 1.75Å | ||
|SITE= | |SITE= | ||
| - | |LIGAND= | + | |LIGAND= <scene name='pdbligand=KMB:2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZOLIN-4-ONE'>KMB</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene> |
| - | |ACTIVITY= [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] | + | |ACTIVITY= <span class='plainlinks'>[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] </span> |
|GENE= TGT ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=542 Zymomonas mobilis]) | |GENE= TGT ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=542 Zymomonas mobilis]) | ||
| + | |DOMAIN= | ||
| + | |RELATEDENTRY=[[1pud|1pud]], [[1q4w|1Q4W]], [[1q63|1Q63]], [[1q65|1Q65]] | ||
| + | |RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1q66 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1q66 OCA], [http://www.ebi.ac.uk/pdbsum/1q66 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1q66 RCSB]</span> | ||
}} | }} | ||
| Line 29: | Line 32: | ||
[[Category: Reuter, K.]] | [[Category: Reuter, K.]] | ||
[[Category: Stubbs, M T.]] | [[Category: Stubbs, M T.]] | ||
| - | [[Category: KMB]] | ||
| - | [[Category: ZN]] | ||
[[Category: transferase]] | [[Category: transferase]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 23:09:18 2008'' |
Revision as of 20:09, 30 March 2008
| |||||||
| , resolution 1.75Å | |||||||
|---|---|---|---|---|---|---|---|
| Ligands: | , | ||||||
| Gene: | TGT (Zymomonas mobilis) | ||||||
| Activity: | Queuine tRNA-ribosyltransferase, with EC number 2.4.2.29 | ||||||
| Related: | 1pud, 1Q4W, 1Q63, 1Q65
| ||||||
| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||
CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-AMINO-6-AMINOMETHYL-8-phenylsulfanylmethyl-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.
About this Structure
1Q66 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
Page seeded by OCA on Sun Mar 30 23:09:18 2008
