4g1q

From Proteopedia

(Difference between revisions)
Jump to: navigation, search
Line 1: Line 1:
-
[[Image:4g1q.png|left|200px]]
+
==Crystal structure of HIV-1 reverse transcriptase (RT) in complex with Rilpivirine (TMC278, Edurant), a non-nucleoside rt-inhibiting drug==
 +
<StructureSection load='4g1q' size='340' side='right' caption='[[4g1q]], [[Resolution|resolution]] 1.51&Aring;' scene=''>
 +
== Structural highlights ==
 +
<table><tr><td colspan='2'>[[4g1q]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human_immunodeficiency_virus_type_1_bh10 Human immunodeficiency virus type 1 bh10] and [http://en.wikipedia.org/wiki/Rhizobium_loessense Rhizobium loessense]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4G1Q OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4G1Q FirstGlance]. <br>
 +
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=T27:4-{[4-({4-[(E)-2-CYANOETHENYL]-2,6-DIMETHYLPHENYL}AMINO)PYRIMIDIN-2-YL]AMINO}BENZONITRILE'>T27</scene></td></tr>
 +
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1s6q|1s6q]], [[1sv5|1sv5]], [[2ic3|2ic3]], [[2zd1|2zd1]], [[2ze2|2ze2]], [[3bgr|3bgr]], [[3dlk|3dlk]], [[3v81|3v81]]</td></tr>
 +
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">gag-pol ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=11678 Human immunodeficiency virus type 1 BH10]), gag-pol ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=158890 Rhizobium loessense])</td></tr>
 +
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4g1q FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4g1q OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4g1q RCSB], [http://www.ebi.ac.uk/pdbsum/4g1q PDBsum]</span></td></tr>
 +
</table>
 +
<div style="background-color:#fffaf0;">
 +
== Publication Abstract from PubMed ==
 +
The anti-AIDS drug rilpivirine undergoes conformational changes to bind HIV-1 reverse transcriptase (RT), which is an essential enzyme for the replication of HIV. These changes allow it to retain potency against mutations that otherwise would render the enzyme resistant. Here we report that water molecules play an essential role in this binding process. Femtosecond experiments and theory expose the molecular level dynamics of rilpivirine bound to HIV-1 RT. Two nitrile substituents, one on each arm of the drug, are used as vibrational probes of the structural dynamics within the binding pocket. Two-dimensional vibrational echo spectroscopy reveals that one nitrile group is unexpectedly hydrogen-bonded to a mobile water molecule, not identified in previous X-ray structures. Ultrafast nitrile-water dynamics are confirmed by simulations. A higher (1.51 A) resolution X-ray structure also reveals a water-drug interaction network. Maintenance of a crucial anchoring hydrogen bond may help retain the potency of rilpivirine against pocket mutations despite the structural variations they cause.
-
{{STRUCTURE_4g1q| PDB=4g1q | SCENE= }}
+
Snapshot of the equilibrium dynamics of a drug bound to HIV-1 reverse transcriptase.,Kuroda DG, Bauman JD, Challa JR, Patel D, Troxler T, Das K, Arnold E, Hochstrasser RM Nat Chem. 2013 Mar;5(3):174-81. doi: 10.1038/nchem.1559. Epub 2013 Jan 27. PMID:23422558<ref>PMID:23422558</ref>
-
===Crystal structure of HIV-1 reverse transcriptase (RT) in complex with Rilpivirine (TMC278, Edurant), a non-nucleoside rt-inhibiting drug===
+
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
 +
</div>
-
{{ABSTRACT_PUBMED_23422558}}
+
==See Also==
-
 
+
*[[Reverse transcriptase|Reverse transcriptase]]
-
==About this Structure==
+
== References ==
-
[[4g1q]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human_immunodeficiency_virus_type_1_bh10 Human immunodeficiency virus type 1 bh10] and [http://en.wikipedia.org/wiki/Rhizobium_loessense Rhizobium loessense]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4G1Q OCA].
+
<references/>
-
 
+
__TOC__
-
==Reference==
+
</StructureSection>
-
<ref group="xtra">PMID:022266819</ref><ref group="xtra">PMID:018676450</ref><ref group="xtra">PMID:017056061</ref><ref group="xtra">PMID:015115397</ref><references group="xtra"/>
+
[[Category: Human immunodeficiency virus type 1 bh10]]
[[Category: Human immunodeficiency virus type 1 bh10]]
[[Category: Rhizobium loessense]]
[[Category: Rhizobium loessense]]
-
[[Category: Bauman, J D.]]
+
[[Category: Bauman, J D]]
-
[[Category: D., Patel.]]
+
[[Category: D., Patel]]
-
[[Category: Das, K.]]
+
[[Category: Das, K]]
-
[[Category: E., Arnold.]]
+
[[Category: E., Arnold]]
[[Category: Aid]]
[[Category: Aid]]
[[Category: Dapy]]
[[Category: Dapy]]

Revision as of 16:34, 9 December 2014

Crystal structure of HIV-1 reverse transcriptase (RT) in complex with Rilpivirine (TMC278, Edurant), a non-nucleoside rt-inhibiting drug

4g1q, resolution 1.51Å

Drag the structure with the mouse to rotate

Proteopedia Page Contributors and Editors (what is this?)

OCA

Retrieved from "http://52.214.119.220/wiki/index.php/4g1q"
Personal tools