2cen: Difference between revisions

← Older edit

Proteopedia Page Contributors and Editors (what is this?)Proteopedia Page Contributors and Editors (what is this?)

OCA

@@ Line 1: / Line 1: @@
-[[Image:2cen.gif|left|200px]]
- {{Structure
+==P1' Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold==
-|PDB= 2cen |SIZE=350|CAPTION= <scene name='initialview01'>2cen</scene>, resolution 1.7&Aring;
+<StructureSection load='2cen' size='340' side='right'caption='[[2cen]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
-|SITE= <scene name='pdbsite=AC1:4ah+Binding+Site+For+Chain+B'>AC1</scene>
+== Structural highlights ==
-|LIGAND= <scene name='pdbligand=4AH:{(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'>4AH</scene>
+<table><tr><td colspan='2'>[[2cen]] 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=2CEN OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2CEN FirstGlance]. <br>
-|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]
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.7&#8491;</td></tr>
-|GENE=
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=4AH:{(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'>4AH</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=2cen FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2cen OCA], [https://pdbe.org/2cen PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2cen RCSB], [https://www.ebi.ac.uk/pdbsum/2cen PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2cen ProSAT]</span></td></tr>
+</table>
-'''P1' EXTENDED HIV-1 PROTEASE INHIBITORS ENCOMPASSING A TERTIARY ALCOHOL IN THE TRANSITION-STATE MIMICKING SCAFFOLD'''
+== Function ==
+[https://www.uniprot.org/uniprot/Q5RZ09_9HIV1 Q5RZ09_9HIV1]
+== Evolutionary Conservation ==
-==Overview==
+[[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/ce/2cen_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=2cen ConSurf].
+<div style="clear:both"></div>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
 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.
-==About this Structure==
+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>
-CEN 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=2CEN OCA].
-==Reference==
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-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:[http://www.ncbi.nlm.nih.gov/pubmed/16509598 16509598]
+</div>
-[[Category: HIV-1 retropepsin]]
+<div class="pdbe-citations 2cen" style="background-color:#fffaf0;"></div>
+== References ==
+<references/>
+__TOC__
+</StructureSection>
 [[Category: Human immunodeficiency virus 1]]
-[[Category: Single protein]]
+[[Category: Large Structures]]
-[[Category: Ekegren, J K.]]
+[[Category: Ekegren JK]]
-[[Category: Ginman, N.]]
+[[Category: Ginman N]]
-[[Category: Hallberg, A.]]
+[[Category: Hallberg A]]
-[[Category: Johansson, A.]]
+[[Category: Johansson A]]
-[[Category: Larhed, M.]]
+[[Category: Larhed M]]
-[[Category: Samuelsson, B.]]
+[[Category: Samuelsson B]]
-[[Category: Unge, T.]]
+[[Category: Unge T]]
-[[Category: Wallberg, H.]]
+[[Category: Wallberg H]]
-[[Category: 4AH]]
-[[Category: aspartyl protease]]
-[[Category: hiv-1]]
-[[Category: hydrolase]]
-[[Category: inhibitor]]
-[[Category: protease]]
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 16:14:23 2008''