2jle
From Proteopedia
(Difference between revisions)
| (7 intermediate revisions not shown.) | |||
| Line 1: | Line 1: | ||
| - | [[Image:2jle.png|left|200px]] | ||
| - | + | ==Novel indazole nnrtis created using molecular template hybridization based on crystallographic overlays== | |
| + | <StructureSection load='2jle' size='340' side='right'caption='[[2jle]], [[Resolution|resolution]] 2.90Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[2jle]] 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=2JLE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2JLE 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]] 2.9Å</td></tr> | ||
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=I15:5-[(5-FLUORO-3-METHYL-1H-INDAZOL-4-YL)OXY]BENZENE-1,3-DICARBONITRILE'>I15</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=2jle FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2jle OCA], [https://pdbe.org/2jle PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2jle RCSB], [https://www.ebi.ac.uk/pdbsum/2jle PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2jle ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | == Function == | ||
| + | [https://www.uniprot.org/uniprot/Q72547_9HIV1 Q72547_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/jl/2jle_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=2jle ConSurf]. | ||
| + | <div style="clear:both"></div> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | A major problem associated with non-nucleoside reverse transcriptase inhibitors (NNRTIs) for the treatment of HIV is their lack of resilience to mutations in the reverse transcriptase (RT) enzyme. Using structural overlays of the known inhibitors efavirenz and capravirine complexed in RT as a starting point, and structure-based drug design techniques, we have created a novel series of indazole NNRTIs that possess excellent metabolic stability and mutant resilience. | ||
| - | + | Novel indazole non-nucleoside reverse transcriptase inhibitors using molecular hybridization based on crystallographic overlays.,Jones LH, Allan G, Barba O, Burt C, Corbau R, Dupont T, Knochel T, Irving S, Middleton DS, Mowbray CE, Perros M, Ringrose H, Swain NA, Webster R, Westby M, Phillips C J Med Chem. 2009 Feb 26;52(4):1219-23. PMID:19175319<ref>PMID:19175319</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | + | </div> | |
| - | + | <div class="pdbe-citations 2jle" style="background-color:#fffaf0;"></div> | |
| - | + | ||
==See Also== | ==See Also== | ||
| - | *[[Reverse transcriptase|Reverse transcriptase]] | + | *[[Reverse transcriptase 3D structures|Reverse transcriptase 3D structures]] |
| - | + | == References == | |
| - | == | + | <references/> |
| - | < | + | __TOC__ |
| + | </StructureSection> | ||
[[Category: Human immunodeficiency virus 1]] | [[Category: Human immunodeficiency virus 1]] | ||
| - | [[Category: Allan | + | [[Category: Large Structures]] |
| - | [[Category: Barba | + | [[Category: Allan G]] |
| - | [[Category: Burt | + | [[Category: Barba O]] |
| - | [[Category: Corbau | + | [[Category: Burt C]] |
| - | [[Category: Dupont | + | [[Category: Corbau R]] |
| - | [[Category: Irving | + | [[Category: Dupont T]] |
| - | [[Category: Jones | + | [[Category: Irving S]] |
| - | [[Category: Mowbray | + | [[Category: Jones LH]] |
| - | [[Category: Phillips | + | [[Category: Mowbray CE]] |
| - | [[Category: Swain | + | [[Category: Phillips C]] |
| - | [[Category: Webster | + | [[Category: Swain NA]] |
| - | [[Category: Westby | + | [[Category: Webster R]] |
| - | + | [[Category: Westby M]] | |
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
| - | + | ||
Current revision
Novel indazole nnrtis created using molecular template hybridization based on crystallographic overlays
| |||||||||||
Categories: Human immunodeficiency virus 1 | Large Structures | Allan G | Barba O | Burt C | Corbau R | Dupont T | Irving S | Jones LH | Mowbray CE | Phillips C | Swain NA | Webster R | Westby M
