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2bqv

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[[Image:2bqv.gif|left|200px]]
 
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{{Structure
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==HIV-1 protease in complex with inhibitor AHA455==
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|PDB= 2bqv |SIZE=350|CAPTION= <scene name='initialview01'>2bqv</scene>, resolution 2.1&Aring;
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<StructureSection load='2bqv' size='340' side='right'caption='[[2bqv]], [[Resolution|resolution]] 2.10&Aring;' scene=''>
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|SITE= <scene name='pdbsite=AC1:A1a+Binding+Site+For+Chain+A'>AC1</scene>
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== Structural highlights ==
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|LIGAND= <scene name='pdbligand=A1A:6-AMINO HEXANOIC ACID'>A1A</scene>
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<table><tr><td colspan='2'>[[2bqv]] 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=2BQV OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2BQV FirstGlance]. <br>
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|ACTIVITY= [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]
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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]] 2.1&#8491;</td></tr>
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|GENE=
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=A1A:6-AMINO+HEXANOIC+ACID'>A1A</scene></td></tr>
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}}
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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=2bqv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2bqv OCA], [https://pdbe.org/2bqv PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2bqv RCSB], [https://www.ebi.ac.uk/pdbsum/2bqv PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2bqv ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/O92139_9HIV1 O92139_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/bq/2bqv_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=2bqv 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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Novel HIV-1 protease inhibitors encompassing a tertiary alcohol as part of the transition-state mimicking unit have been synthesized. Variation of the P1'-P3' residues and alteration of the tertiary alcohol absolute stereochemistry afforded 10 inhibitors. High potencies for the compounds with (S)-configuration at the carbon carrying the tertiary hydroxyl group were achieved with Ki values down to 2.4 nM. X-ray crystallographic data for a representative compound in complex with HIV-1 protease are presented.
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'''HIV-1 PROTEASE IN COMPLEX WITH INHIBITOR AHA455'''
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A new class of HIV-1 protease inhibitors containing a tertiary alcohol in the transition-state mimicking scaffold.,Ekegren JK, Unge T, Safa MZ, Wallberg H, Samuelsson B, Hallberg A J Med Chem. 2005 Dec 15;48(25):8098-102. PMID:16335934<ref>PMID:16335934</ref>
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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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<div class="pdbe-citations 2bqv" style="background-color:#fffaf0;"></div>
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==Overview==
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==See Also==
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Novel HIV-1 protease inhibitors encompassing a tertiary alcohol as part of the transition-state mimicking unit have been synthesized. Variation of the P1'-P3' residues and alteration of the tertiary alcohol absolute stereochemistry afforded 10 inhibitors. High potencies for the compounds with (S)-configuration at the carbon carrying the tertiary hydroxyl group were achieved with Ki values down to 2.4 nM. X-ray crystallographic data for a representative compound in complex with HIV-1 protease are presented.
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*[[Immunodeficiency virus protease 3D structures|Immunodeficiency virus protease 3D structures]]
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== References ==
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==About this Structure==
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<references/>
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2BQV is a [[Single protein]] structure of 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=2BQV OCA].
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__TOC__
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</StructureSection>
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==Reference==
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A new class of HIV-1 protease inhibitors containing a tertiary alcohol in the transition-state mimicking scaffold., Ekegren JK, Unge T, Safa MZ, Wallberg H, Samuelsson B, Hallberg A, J Med Chem. 2005 Dec 15;48(25):8098-102. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16335934 16335934]
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[[Category: HIV-1 retropepsin]]
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[[Category: Human immunodeficiency virus 1]]
[[Category: Human immunodeficiency virus 1]]
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[[Category: Single protein]]
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[[Category: Large Structures]]
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[[Category: Ekegren, J K.]]
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[[Category: Ekegren JK]]
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[[Category: Hallberg, A.]]
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[[Category: Hallberg A]]
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[[Category: Safa, M Zreik.]]
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[[Category: Samuelsson B]]
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[[Category: Samuelsson, B.]]
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[[Category: Schenk HV]]
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[[Category: Schenk, H V.]]
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[[Category: Unge T]]
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[[Category: Unge, T.]]
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[[Category: Wallberg H]]
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[[Category: Wallberg, H.]]
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[[Category: Zreik Safa M]]
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[[Category: A1A]]
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[[Category: drug design]]
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[[Category: hiv-1 protease]]
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[[Category: hydrolase complex]]
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[[Category: inhibitor]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 16:05:28 2008''
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Current revision

HIV-1 protease in complex with inhibitor AHA455

PDB ID 2bqv

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