2fdd: Difference between revisions

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[[Image:2fdd.gif|left|200px]]<br /><applet load="2fdd" size="350" color="white" frame="true" align="right" spinBox="true"
caption="2fdd, resolution 1.58&Aring;" />
'''Crystal structure of HIV protease D545701 bound with GW0385'''<br />


==Overview==
==Crystal structure of HIV protease D545701 bound with GW0385==
A novel series of P1 modified HIV protease inhibitors was synthesized and evaluated for in vitro antiviral activity against wild-type virus and protease inhibitor-resistant viruses. Optimization of the P1 moiety resulted in compounds with femtomolar enzyme activities and cellular antiviral activities in the low nanomolar range culminating in the identification of clinical candidate GW0385.
<StructureSection load='2fdd' size='340' side='right'caption='[[2fdd]], [[Resolution|resolution]] 1.58&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[2fdd]] 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=2FDD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2FDD FirstGlance]. <br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.58&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=385:(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL+[(1S,2R)-3-[(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2-HYDROXY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY]BENZYL}PROPYL]CARBAMATE'>385</scene></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=2fdd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2fdd OCA], [https://pdbe.org/2fdd PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2fdd RCSB], [https://www.ebi.ac.uk/pdbsum/2fdd PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2fdd ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/Q7SPG9_9HIV1 Q7SPG9_9HIV1]
== 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/fd/2fdd_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/main_output.php?pdb_ID=2fdd ConSurf].
<div style="clear:both"></div>


==About this Structure==
==See Also==
2FDD 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=385:'>385</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [http://en.wikipedia.org/wiki/HIV-1_retropepsin HIV-1 retropepsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.16 3.4.23.16] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2FDD OCA].
*[[Immunodeficiency virus protease 3D structures|Immunodeficiency virus protease 3D structures]]
 
__TOC__
==Reference==
</StructureSection>
Ultra-potent P1 modified arylsulfonamide HIV protease inhibitors: the discovery of GW0385., Miller JF, Andrews CW, Brieger M, Furfine ES, Hale MR, Hanlon MH, Hazen RJ, Kaldor I, McLean EW, Reynolds D, Sammond DM, Spaltenstein A, Tung R, Turner EM, Xu RX, Sherrill RG, Bioorg Med Chem Lett. 2006 Apr 1;16(7):1788-94. Epub 2006 Feb 3. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16458505 16458505]
[[Category: HIV-1 retropepsin]]
[[Category: Human immunodeficiency virus 1]]
[[Category: Human immunodeficiency virus 1]]
[[Category: Single protein]]
[[Category: Large Structures]]
[[Category: Xu, R X.]]
[[Category: Xu RX]]
[[Category: 385]]
[[Category: hiv protease]]
[[Category: inhibitor]]
 
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 17:20:13 2008''

Latest revision as of 09:22, 14 February 2024

Crystal structure of HIV protease D545701 bound with GW0385

2fdd, resolution 1.58Å

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