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6otg

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HIV-1 protease triple mutants V32I, I47V, V82I with GRL-011-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, sulfonamide isostere derivate)

Structural highlights

6otg 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.
Method:	X-ray diffraction, Resolution 1.5Å
Ligands:	, ,
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

Q7SSI0_9HIV1

Publication Abstract from PubMed

HIV-1 protease inhibitors are effective in HIV/AIDS therapy, although drug resistance is a severe problem. This study examines the effects of four investigational inhibitors against HIV-1 protease with drug resistant mutations of V32I, I47V and V82I (PRTri) that model the inhibitor-binding site of HIV-2 protease. These inhibitors contain diverse chemical modifications on the darunavir scaffold and form new interactions with wild type protease, however, the measured inhibition constants for PRTri mutant range from 17 to 40nM or significantly worse than picomolar values reported for wild type enzyme. The X-ray crystal structure of PRTri mutant in complex with inhibitor 1at 1.5A resolution shows minor changes in interactions with inhibitor compared with the corresponding wild type PR complex. Instead, the basic amine at P2 of inhibitor together with mutation V82I induces two alternate conformations for the side chain of Arg8 with new interactions with inhibitor and Leu10. Hence, inhibition is influenced by small coordinated changes in hydrophobic interactions.

Structural studies of antiviral inhibitor with HIV-1 protease bearing drug resistant substitutions of V32I, I47V and V82I.,Pawar S, Wang YF, Wong-Sam A, Agniswamy J, Ghosh AK, Harrison RW, Weber IT Biochem Biophys Res Commun. 2019 May 12. pii: S0006-291X(19)30934-9. doi:, 10.1016/j.bbrc.2019.05.064. PMID:31092330^[1]

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

References

↑ Pawar S, Wang YF, Wong-Sam A, Agniswamy J, Ghosh AK, Harrison RW, Weber IT. Structural studies of antiviral inhibitor with HIV-1 protease bearing drug resistant substitutions of V32I, I47V and V82I. Biochem Biophys Res Commun. 2019 May 12. pii: S0006-291X(19)30934-9. doi:, 10.1016/j.bbrc.2019.05.064. PMID:31092330 doi:http://dx.doi.org/10.1016/j.bbrc.2019.05.064

1 Structural highlights
2 Function
3 Publication Abstract from PubMed
4 References

Proteopedia Page Contributors and Editors (what is this?)

OCA

Retrieved from "http://52.214.119.220/wiki/index.php/6otg"

Categories: Human immunodeficiency virus 1 | Large Structures | Pawar S | Wang Y-F | Weber IT

@@ Line 3: / Line 3: @@
 <StructureSection load='6otg' size='340' side='right'caption='[[6otg]], [[Resolution|resolution]] 1.50&Aring;' scene=''>
 == Structural highlights ==
-<table><tr><td colspan='2'>[[6otg]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/9hiv1 9hiv1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6OTG OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6OTG FirstGlance]. <br>
+<table><tr><td colspan='2'>[[6otg]] is a 2 chain structure with sequence from [https://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=6OTG OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6OTG FirstGlance]. <br>
-</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=4UY:(3R,3AS,4R,6AR)-4-(METHYLAMINO)HEXAHYDROFURO[2,3-B]FURAN-3-YL+[(2S,3R)-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL](2-METHYLPROPYL)AMINO}-1-PHENYLBUTAN-2-YL]CARBAMATE'>4UY</scene>, <scene name='pdbligand=FMT:FORMIC+ACID'>FMT</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene></td></tr>
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.5&#8491;</td></tr>
-<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5bry|5bry]], [[2ien|2ien]], [[3s54|3s54]]</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=4UY:(3R,3AS,4R,6AR)-4-(METHYLAMINO)HEXAHYDROFURO[2,3-B]FURAN-3-YL+[(2S,3R)-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL](2-METHYLPROPYL)AMINO}-1-PHENYLBUTAN-2-YL]CARBAMATE'>4UY</scene>, <scene name='pdbligand=FMT:FORMIC+ACID'>FMT</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene></td></tr>
-<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">pol ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=11676 9HIV1])</td></tr>
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=6otg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6otg OCA], [https://pdbe.org/6otg PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6otg RCSB], [https://www.ebi.ac.uk/pdbsum/6otg PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6otg ProSAT]</span></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=6otg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6otg OCA], [http://pdbe.org/6otg PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6otg RCSB], [http://www.ebi.ac.uk/pdbsum/6otg PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6otg ProSAT]</span></td></tr>
 </table>
+== Function ==
+[https://www.uniprot.org/uniprot/Q7SSI0_9HIV1 Q7SSI0_9HIV1]
 <div style="background-color:#fffaf0;">
 == Publication Abstract from PubMed ==
@@ Line 22: / Line 23: @@
 __TOC__
 </StructureSection>
+[[Category: Human immunodeficiency virus 1]]
 [[Category: Large Structures]]
-[[Category: Pawar, S]]
+[[Category: Pawar S]]
-[[Category: Wang, Y F]]
+[[Category: Wang Y-F]]
-[[Category: Weber, I T]]
+[[Category: Weber IT]]
-[[Category: Antiviral inhibitor]]
-[[Category: Drug resistance]]
-[[Category: Hiv-1 protease]]
-[[Category: Hydrolase-hydrolase inhibitor complex]]
-[[Category: X-ray crystallography]]

6otg

From Proteopedia

Current revision

HIV-1 protease triple mutants V32I, I47V, V82I with GRL-011-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, sulfonamide isostere derivate)

Structural highlights

Function

Publication Abstract from PubMed

References

Contents

Proteopedia Page Contributors and Editors (what is this?)

Views

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