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[[Image:2vg7.png|left|200px]]
==CRYSTAL STRUCTURES OF HIV-1 REVERSE TRANSCRIPTASE COMPLEXES WITH THIOCARBAMATE NON-NUCLEOSIDE INHIBITORS==
<StructureSection load='2vg7' size='340' side='right' caption='[[2vg7]], [[Resolution|resolution]] 2.82&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[2vg7]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human_immunodeficiency_virus_1 Human immunodeficiency virus 1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2VG7 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2VG7 FirstGlance]. <br>
</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=NNI:O-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]+(4-IODOPHENYL)THIOCARBAMATE'>NNI</scene><br>
<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1ajv|1ajv]], [[1bqm|1bqm]], [[1d4h|1d4h]], [[1d4i|1d4i]], [[1dw6|1dw6]], [[1ebk|1ebk]], [[1ebw|1ebw]], [[1ec0|1ec0]], [[1ec1|1ec1]], [[1ec2|1ec2]], [[1ec3|1ec3]], [[1eet|1eet]], [[1hni|1hni]], [[1hnv|1hnv]], [[1hps|1hps]], [[1hqe|1hqe]], [[1htf|1htf]], [[1htg|1htg]], [[1hys|1hys]], [[1ikw|1ikw]], [[1mes|1mes]], [[1met|1met]], [[1n5y|1n5y]], [[1n6q|1n6q]], [[1rdh|1rdh]], [[1rtd|1rtd]], [[1ajx|1ajx]], [[1axa|1axa]], [[1bqn|1bqn]], [[1d4j|1d4j]], [[1dlo|1dlo]], [[1eby|1eby]], [[1ebz|1ebz]], [[1hbv|1hbv]], [[1hef|1hef]], [[1heg|1heg]], [[1hih|1hih]], [[1hmv|1hmv]], [[1hos|1hos]], [[1hpz|1hpz]], [[1hqu|1hqu]], [[1hrh|1hrh]], [[1hte|1hte]], [[1hvk|1hvk]], [[1hvp|1hvp]], [[1hvu|1hvu]], [[1ikv|1ikv]], [[1ikx|1ikx]], [[1iky|1iky]], [[1j5o|1j5o]], [[1mer|1mer]], [[1meu|1meu]], [[1qe1|1qe1]], [[1qmc|1qmc]], [[1rvl|1rvl]], [[1rvn|1rvn]], [[1rvr|1rvr]], [[1sbg|1sbg]], [[1t05|1t05]], [[1tvr|1tvr]], [[1uwb|1uwb]], [[1w5v|1w5v]], [[2b5j|2b5j]], [[2ban|2ban]], [[2uxz|2uxz]], [[2uy0|2uy0]], [[3hvt|3hvt]], [[3tlh|3tlh]], [[1r0a|1r0a]], [[1rvm|1rvm]], [[1rvo|1rvo]], [[1rvp|1rvp]], [[1rvq|1rvq]], [[1s6p|1s6p]], [[1s6q|1s6q]], [[1s9e|1s9e]], [[1s9g|1s9g]], [[1suq|1suq]], [[1sv5|1sv5]], [[1t03|1t03]], [[1tv6|1tv6]], [[1w5w|1w5w]], [[1w5x|1w5x]], [[1w5y|1w5y]], [[2b6a|2b6a]], [[2be2|2be2]], [[2hmi|2hmi]], [[2vg5|2vg5]], [[2vg6|2vg6]]</td></tr>
<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2vg7 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2vg7 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=2vg7 RCSB], [http://www.ebi.ac.uk/pdbsum/2vg7 PDBsum]</span></td></tr>
<table>
== Evolutionary Conservation ==
[[Image:Consurf_key_small.gif|200px|right]]
Check<jmol>
  <jmolCheckbox>
    <scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/vg/2vg7_consurf.spt"</scriptWhenChecked>
    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
    <text>to colour the structure by Evolutionary Conservation</text>
  </jmolCheckbox>
</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/chain_selection.php?pdb_ID=2ata ConSurf].
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
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.


{{STRUCTURE_2vg7|  PDB=2vg7  |  SCENE=  }}
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<ref>PMID:18035053</ref>


===CRYSTAL STRUCTURES OF HIV-1 REVERSE TRANSCRIPTASE COMPLEXES WITH THIOCARBAMATE NON-NUCLEOSIDE INHIBITORS===
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
 
</div>
{{ABSTRACT_PUBMED_18035053}}
 
==About this Structure==
[[2vg7]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human_immunodeficiency_virus_1 Human immunodeficiency virus 1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2VG7 OCA].


==See Also==
==See Also==
*[[Reverse transcriptase|Reverse transcriptase]]
*[[Reverse transcriptase|Reverse transcriptase]]
 
== References ==
==Reference==
<references/>
<ref group="xtra">PMID:018035053</ref><references group="xtra"/>
__TOC__
</StructureSection>
[[Category: Human immunodeficiency virus 1]]
[[Category: Human immunodeficiency virus 1]]
[[Category: Bolognesi, M.]]
[[Category: Bolognesi, M.]]

Revision as of 11:32, 29 September 2014

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

Structural highlights

2vg7 is a 2 chain structure with sequence from Human immunodeficiency virus 1. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Ligands:
Related:1ajv, 1bqm, 1d4h, 1d4i, 1dw6, 1ebk, 1ebw, 1ec0, 1ec1, 1ec2, 1ec3, 1eet, 1hni, 1hnv, 1hps, 1hqe, 1htf, 1htg, 1hys, 1ikw, 1mes, 1met, 1n5y, 1n6q, 1rdh, 1rtd, 1ajx, 1axa, 1bqn, 1d4j, 1dlo, 1eby, 1ebz, 1hbv, 1hef, 1heg, 1hih, 1hmv, 1hos, 1hpz, 1hqu, 1hrh, 1hte, 1hvk, 1hvp, 1hvu, 1ikv, 1ikx, 1iky, 1j5o, 1mer, 1meu, 1qe1, 1qmc, 1rvl, 1rvn, 1rvr, 1sbg, 1t05, 1tvr, 1uwb, 1w5v, 2b5j, 2ban, 2uxz, 2uy0, 3hvt, 3tlh, 1r0a, 1rvm, 1rvo, 1rvp, 1rvq, 1s6p, 1s6q, 1s9e, 1s9g, 1suq, 1sv5, 1t03, 1tv6, 1w5w, 1w5x, 1w5y, 2b6a, 2be2, 2hmi, 2vg5, 2vg6
Resources:FirstGlance, OCA, RCSB, PDBsum

Evolutionary Conservation

Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf.

Publication Abstract from PubMed

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.

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[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

See Also

References

  1. ↑ Spallarossa A, Cesarini S, Ranise A, Ponassi M, Unge T, Bolognesi M. Crystal structures of HIV-1 reverse transcriptase complexes with thiocarbamate non-nucleoside inhibitors. Biochem Biophys Res Commun. 2008 Jan 25;365(4):764-70. Epub 2007 Nov 21. PMID:18035053 doi:10.1016/j.bbrc.2007.11.036

2vg7, resolution 2.82Å

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OCA
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