2vg6
From Proteopedia
(New page: 200px<br /><applet load="2vg6" size="350" color="white" frame="true" align="right" spinBox="true" caption="2vg6, resolution 3.01Å" /> '''CRYSTAL STRUCTURES O...) |
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==Overview== | ==Overview== | ||
| - | O-Phthalimidoethyl-N-arylthiocarbamates (TCs) have been recently | + | 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== | ==About this Structure== | ||
| - | 2VG6 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=NNB:'>NNB</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Known structural/functional Site: <scene name='pdbsite=AC1:Nnb Binding Site For Chain A'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2VG6 OCA]. | + | 2VG6 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=NNB:'>NNB</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Known structural/functional Site: <scene name='pdbsite=AC1:Nnb+Binding+Site+For+Chain+A'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2VG6 OCA]. |
==Reference== | ==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 | + | 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: Human immunodeficiency virus 1]] | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
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[[Category: zinc-finger]] | [[Category: zinc-finger]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 18:55:37 2008'' |
Revision as of 16:55, 21 February 2008
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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 as ligand. Known structural/functional Site: . 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. 2008 Jan 25;365(4):764-70. Epub 2007 Nov 21. PMID:18035053
Page seeded by OCA on Thu Feb 21 18:55:37 2008
Categories: Human immunodeficiency virus 1 | Single protein | Bolognesi, M. | Cesarini, S. | Ponassi, M. | Ranise, A. | Spallarossa, A. | Unge, T. | NNB | Aids | Aspartyl protease | Capsid maturation | Core protein | Cytoplasm | Dna integration | Dna recombination | Dna-directed dna polymerase | Endonuclease | Hiv-1 | Hydrolase | Lipoprotein | Magnesium | Membrane | Metal-binding | Multifunctional enzyme | Myristate | Non-nucleoside reverse transcriptase inhibitors | Nuclease | Nucleotidyltransferase | Nucleus | Phosphorylation | Protease | Reverse transcriptase | Rna-binding | Rna-directed dna polymerase | Thiocarbamates | Transferase | Viral nucleoprotein | Virion | Zinc | Zinc-finger
