2cem

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[[Image:2cem.png|left|200px]]
 
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{{STRUCTURE_2cem| PDB=2cem | SCENE= }}
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==P1' Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold==
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<StructureSection load='2cem' size='340' side='right'caption='[[2cem]], [[Resolution|resolution]] 1.80&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2cem]] 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=2CEM OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2CEM 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]] 1.8&#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=2AH:{(1S)-1-[N-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N-[4-(PYRIDINE-2-YL)-BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC+ACID+METHYL+ESTER'>2AH</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=2cem FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2cem OCA], [https://pdbe.org/2cem PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2cem RCSB], [https://www.ebi.ac.uk/pdbsum/2cem PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2cem ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/Q8Q3H0_9HIV1 Q8Q3H0_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/ce/2cem_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=2cem 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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Two series of P1'-extended HIV-1 protease inhibitors comprising a tertiary alcohol in the transition-state mimic exhibiting Ki values ranging from 2.1 to 93 nM have been synthesized. Microwave-accelerated palladium-catalyzed cross-couplings were utilized to rapidly optimize the P1' side chain. High cellular antiviral potencies were encountered when the P1' benzyl group was elongated with a 3- or 4-pyridyl substituent (EC50 = 0.18-0.22 microM). X-ray crystallographic data were obtained for three inhibitors cocrystallized with the enzyme.
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===P1' EXTENDED HIV-1 PROTEASE INHIBITORS ENCOMPASSING A TERTIARY ALCOHOL IN THE TRANSITION-STATE MIMICKING SCAFFOLD===
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Microwave-accelerated synthesis of P1'-extended HIV-1 protease inhibitors encompassing a tertiary alcohol in the transition-state mimicking scaffold.,Ekegren JK, Ginman N, Johansson A, Wallberg H, Larhed M, Samuelsson B, Unge T, Hallberg A J Med Chem. 2006 Mar 9;49(5):1828-32. PMID:16509598<ref>PMID:16509598</ref>
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{{ABSTRACT_PUBMED_16509598}}
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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 2cem" style="background-color:#fffaf0;"></div>
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[[2cem]] is a 2 chain structure 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=2CEM OCA].
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== References ==
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<references/>
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==Reference==
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__TOC__
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<ref group="xtra">PMID:016509598</ref><references group="xtra"/>
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</StructureSection>
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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: Ekegren, J K.]]
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[[Category: Large Structures]]
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[[Category: Ginman, N.]]
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[[Category: Ekegren JK]]
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[[Category: Hallberg, A.]]
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[[Category: Ginman N]]
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[[Category: Johansson, A.]]
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[[Category: Hallberg A]]
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[[Category: Larhed, M.]]
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[[Category: Johansson A]]
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[[Category: Samuelsson, B.]]
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[[Category: Larhed M]]
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[[Category: Unge, T.]]
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[[Category: Samuelsson B]]
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[[Category: Wallberg, H.]]
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[[Category: Unge T]]
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[[Category: Aspartyl protease]]
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[[Category: Wallberg H]]
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[[Category: Hiv-1]]
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[[Category: Hydrolase]]
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[[Category: Inhibitor]]
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[[Category: Protease]]
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Current revision

P1' Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold

PDB ID 2cem

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OCA

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