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2fle

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[[Image:2fle.png|left|200px]]
 
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{{STRUCTURE_2fle| PDB=2fle | SCENE= }}
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==Structural analysis of asymmetric inhibitor bound to the HIV-1 Protease V82A mutant==
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<StructureSection load='2fle' size='340' side='right'caption='[[2fle]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2fle]] 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=2FLE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2FLE FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.9&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=AI:(2S,2S)-N,N-[(2S,3S,4S,5S)-1-CYCLOHEXYL-3,4-DIHYDROXY-6-PHENYLHEXANE-2,5-DIYL]BIS[3-METHYL-2-({[METHYL(PYRIDIN-2-YLMETHYL)AMINO]CARBONYL}AMINO)BUTANAMIDE]'>AI</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=2fle FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2fle OCA], [https://pdbe.org/2fle PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2fle RCSB], [https://www.ebi.ac.uk/pdbsum/2fle PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2fle ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/Q9J2R0_9HIV1 Q9J2R0_9HIV1]
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/fl/2fle_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</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/main_output.php?pdb_ID=2fle ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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In our quest for HIV-1 protease inhibitors that are not affected by the V82A resistance mutation, we have synthesized and tested a second generation set of C2-symmetric HIV-1 protease inhibitors that contain a cyclohexane group at P1 and/or P1'. The binding affinity results indicate that these compounds have an improved response to the appearance of the V82A mutation than the parent compound. The X-ray structure of one of these compounds with the V82A HIV-1 PR variant provides the structural rationale for the better resistance profile of these compounds. Moreover, scrutiny of the X-ray structure suggests that the ring of the Cha side chain might be in a boat rather than in the chair conformation, a result supported by molecular dynamics simulations.
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===Structural analysis of asymmetric inhibitor bound to the HIV-1 Protease V82A mutant===
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Design, synthesis, evaluation, and crystallographic-based structural studies of HIV-1 protease inhibitors with reduced response to the V82A mutation.,Clemente JC, Robbins A, Grana P, Paleo MR, Correa JF, Villaverde MC, Sardina FJ, Govindasamy L, Agbandje-McKenna M, McKenna R, Dunn BM, Sussman F J Med Chem. 2008 Feb 28;51(4):852-60. Epub 2008 Jan 24. PMID:18215016<ref>PMID:18215016</ref>
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{{ABSTRACT_PUBMED_18215016}}
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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==About this Structure==
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<div class="pdbe-citations 2fle" style="background-color:#fffaf0;"></div>
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[[2fle]] is a 2 chain structure of [[Virus protease]] 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=2FLE OCA].
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== References ==
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<references/>
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==See Also==
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__TOC__
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*[[Virus protease|Virus protease]]
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</StructureSection>
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==Reference==
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<ref group="xtra">PMID:018215016</ref><references group="xtra"/>
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[[Category: Human immunodeficiency virus 1]]
[[Category: Human immunodeficiency virus 1]]
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[[Category: Clemente, J C.]]
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[[Category: Large Structures]]
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[[Category: Dunn, B M.]]
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[[Category: Clemente JC]]
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[[Category: Robbins, A.]]
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[[Category: Dunn BM]]
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[[Category: Sussman, F.]]
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[[Category: Robbins A]]
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[[Category: Hiv-1 protease]]
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[[Category: Sussman F]]
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[[Category: Hydrolase-hydrolase inhibitor complex]]
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[[Category: Induced fit]]
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[[Category: Inhibitor]]
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[[Category: Resistance]]
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Current revision

Structural analysis of asymmetric inhibitor bound to the HIV-1 Protease V82A mutant

PDB ID 2fle

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