2vg6 | pdb_00002vg6

File:2vg6.jpg

spinqualitylabelsall models 2vg6, resolution 3.01Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D

CRYSTAL STRUCTURES OF HIV-1 REVERSE TRANSCRIPTASE COMPLEXES WITH THIOCARBAMATE NON-NUCLEOSIDE INHIBITORS

Overview

O-Phthalimidoethyl-N-arylthiocarbamates (TCs) have been recently, identified as a new class of potent HIV-1 reverse transcriptase (RT), non-nucleoside inhibitors (NNRTIs), by means of computer-aided drug design, techniques [Ranise A. Spallarossa, S. Cesarini, F. Bondavalli, S., Schenone, O. Bruno, G. Menozzi, P. Fossa, L. Mosti, M. La Colla, et al., Structure-based design, parallel synthesis, structure-activity, relationship, and molecular modeling studies of thiocarbamates, new potent, non-nucleoside HIV-1 reverse transcriptase inhibitor isosteres of, phenethylthiazolylthiourea derivatives, J. Med. Chem. 48 (2005), 3858-3873]. To elucidate the atomic details of RT/TC interaction and, validate an earlier TC docking model, the structures of three RT/TC, complexes were determined at 2.8-3.0A resolution by X-ray crystallography., The conformations adopted by the enzyme-bound TCs were analyzed and, compared with those of bioisosterically related NNRTIs.

About this Structure

2VG6 is a Single protein structure of sequence from Human immunodeficiency virus 1 with NNB as ligand. Known structural/functional Site: AC1. Full crystallographic information is available from OCA.

Reference

Crystal structures of HIV-1 reverse transcriptase complexes with thiocarbamate non-nucleoside inhibitors., Spallarossa A, Cesarini S, Ranise A, Ponassi M, Unge T, Bolognesi M, Biochem Biophys Res Commun. 2007 Nov 21;. PMID:18035053

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