2bqv: Difference between revisions

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-[[Image:2bqv.gif|left|200px]]<br />
-<applet load="2bqv" size="450" color="white" frame="true" align="right" spinBox="true"
-caption="2bqv, resolution 2.1&Aring;" />
-'''HIV-1 PROTEASE IN COMPLEX WITH INHIBITOR AHA455'''<br />
-==Overview==
+==HIV-1 protease in complex with inhibitor AHA455==
-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.
+<StructureSection load='2bqv' size='340' side='right'caption='[[2bqv]], [[Resolution|resolution]] 2.10&Aring;' scene=''>
+== Structural highlights ==
+<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>
+</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>
+<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>
+<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>
+</table>
+== Function ==
+[https://www.uniprot.org/uniprot/O92139_9HIV1 O92139_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/bq/2bqv_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=2bqv ConSurf].
+<div style="clear:both"></div>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+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.
-==About this Structure==
+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>
-BQV 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 A1A 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]]. Structure known Active Site: AC1. Full crystallographic information is available from [[http://ispc.weizmann.ac.il/oca-bin/ocashort?id=2BQV OCA]].
-==Reference==
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-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://ispc.weizmann.ac.il//pmbin/getpm?pmid=16335934 16335934]
+</div>
-[[Category: HIV-1 retropepsin]]
+<div class="pdbe-citations 2bqv" style="background-color:#fffaf0;"></div>
+==See Also==
+*[[Immunodeficiency virus protease 3D structures|Immunodeficiency virus protease 3D structures]]
+== References ==
+<references/>
+__TOC__
+</StructureSection>
 [[Category: Human immunodeficiency virus 1]]
-[[Category: Single protein]]
+[[Category: Large Structures]]
-[[Category: Ekegren, J.K.]]
+[[Category: Ekegren JK]]
-[[Category: Hallberg, A.]]
+[[Category: Hallberg A]]
-[[Category: Safa, M.Zreik.]]
+[[Category: Samuelsson B]]
-[[Category: Samuelsson, B.]]
+[[Category: Schenk HV]]
-[[Category: Schenk, H.V.]]
+[[Category: Unge T]]
-[[Category: Unge, T.]]
+[[Category: Wallberg H]]
-[[Category: Wallberg, H.]]
+[[Category: Zreik Safa M]]
-[[Category: A1A]]
-[[Category: drug design]]
-[[Category: hiv-1 protease]]
-[[Category: hydrolase complex]]
-[[Category: inhibitor]]
-''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Tue Oct 30 12:59:01 2007''