2vg7: Difference between revisions

Revision as of 19:55, 21 February 2008

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

OverviewOverview

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 StructureAbout this Structure

2VG7 is a Single protein structure of sequence from Human immunodeficiency virus 1 with as ligand. Known structural/functional Site: . Full crystallographic information is available from OCA.

ReferenceReference

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. 2008 Jan 25;365(4):764-70. Epub 2007 Nov 21. PMID:18035053

Page seeded by OCA on Thu Feb 21 18:55:38 2008

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OCA

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 ==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.
+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==
-VG7 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Human_immunodeficiency_virus_1 Human immunodeficiency virus 1] with <scene name='pdbligand=NNI:'>NNI</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Known structural/functional Site: <scene name='pdbsite=AC1:Nni Binding Site For Chain A'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2VG7 OCA].
+VG7 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Human_immunodeficiency_virus_1 Human immunodeficiency virus 1] with <scene name='pdbligand=NNI:'>NNI</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Known structural/functional Site: <scene name='pdbsite=AC1:Nni+Binding+Site+For+Chain+A'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2VG7 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:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=18035053 18035053]
+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. 2008 Jan 25;365(4):764-70. Epub 2007 Nov 21. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=18035053 18035053]
 [[Category: Human immunodeficiency virus 1]]
 [[Category: Single protein]]
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 [[Category: zinc-finger]]
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