This old version of Proteopedia is provided for student assignments while the new version is undergoing repairs. Content and edits done in this old version of Proteopedia after March 1, 2026 will eventually be lost when it is retired in about June of 2026.
Apply for new accounts at the new Proteopedia. Your logins will work in both the old and new versions.
2vg5
From Proteopedia
(New page: 200px<br /><applet load="2vg5" size="350" color="white" frame="true" align="right" spinBox="true" caption="2vg5, resolution 2.80Å" /> '''CRYSTAL STRUCTURES O...) |
|||
| Line 4: | Line 4: | ||
==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== | ||
| - | 2VG5 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=NNC:'>NNC</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Known structural/functional Site: <scene name='pdbsite=AC1:Nnc Binding Site For Chain A'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2VG5 OCA]. | + | 2VG5 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=NNC:'>NNC</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Known structural/functional Site: <scene name='pdbsite=AC1:Nnc+Binding+Site+For+Chain+A'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2VG5 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]] | ||
| Line 53: | Line 53: | ||
[[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 18:55:38 2008'' |
Revision as of 16:55, 21 February 2008
|
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
2VG5 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 18:55:38 2008
Categories: Human immunodeficiency virus 1 | Single protein | Bolognesi, M. | Cesarini, S. | Ponassi, M. | Ranise, A. | Spallarossa, A. | Unge, T. | NNC | 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
