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==Crystal Structure of HIV-1 Protease Inhibitors Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand GRL-004-11A== | ==Crystal Structure of HIV-1 Protease Inhibitors Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand GRL-004-11A== | ||
<StructureSection load='5dgu' size='340' side='right' caption='[[5dgu]], [[Resolution|resolution]] 1.22Å' scene=''> | <StructureSection load='5dgu' size='340' side='right' caption='[[5dgu]], [[Resolution|resolution]] 1.22Å' scene=''> | ||
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<table><tr><td colspan='2'>[[5dgu]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5DGU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5DGU FirstGlance]. <br> | <table><tr><td colspan='2'>[[5dgu]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5DGU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5DGU FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=5B7:(3R,3AR,4S,7AS)-3-METHOXYHEXAHYDRO-4H-FURO[2,3-B]PYRAN-4-YL+[(2S,3R)-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL](2-METHYLPROPYL)AMINO}-1-PHENYLBUTAN-2-YL]CARBAMATE'>5B7</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene></td></tr> | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=5B7:(3R,3AR,4S,7AS)-3-METHOXYHEXAHYDRO-4H-FURO[2,3-B]PYRAN-4-YL+[(2S,3R)-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL](2-METHYLPROPYL)AMINO}-1-PHENYLBUTAN-2-YL]CARBAMATE'>5B7</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene></td></tr> | ||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5dgu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5dgu OCA], [http://pdbe.org/5dgu PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5dgu RCSB], [http://www.ebi.ac.uk/pdbsum/5dgu PDBsum]</span></td></tr> | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5dgu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5dgu OCA], [http://pdbe.org/5dgu PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5dgu RCSB], [http://www.ebi.ac.uk/pdbsum/5dgu PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5dgu ProSAT]</span></td></tr> | ||
</table> | </table> | ||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
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</div> | </div> | ||
<div class="pdbe-citations 5dgu" style="background-color:#fffaf0;"></div> | <div class="pdbe-citations 5dgu" style="background-color:#fffaf0;"></div> | ||
==See Also== | |||
*[[Immunodeficiency virus protease|Immunodeficiency virus protease]] | |||
== References == | == References == | ||
<references/> | <references/> | ||
Revision as of 20:09, 18 August 2017
Crystal Structure of HIV-1 Protease Inhibitors Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand GRL-004-11ACrystal Structure of HIV-1 Protease Inhibitors Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand GRL-004-11A
Structural highlights
Publication Abstract from PubMedDesign, synthesis, biological and X-ray crystallographic studies of a series of potent HIV-1 protease inhibitors are described. Various polar functionalities have been incorporated on the tetrahydropyranyl-tetrahydrofuran-derived P2 ligand to interact with the backbone atoms in the S2-subsite. The majority of the inhibitors showed very potent enzyme inhibitory and antiviral activity. Two high-resolution X-ray structures of 30b- and 30j-bound HIV-1 protease provide insight into ligand-binding site interactions. In particular, the polar functionalities on the P2-ligand appear to form unique hydrogen bonds with Gly48 amide NH and amide carbonyl groups in the flap region. Design, synthesis, biological evaluation and X-ray structural studies of HIV-1 protease inhibitors containing substituted fused-tetrahydropyranyl tetrahydrofuran as P2-ligands.,Ghosh AK, Martyr CD, Kassekert LA, Nyalapatla PR, Steffey M, Agniswamy J, Wang YF, Weber IT, Amano M, Mitsuya H Org Biomol Chem. 2015 Dec 28;13(48):11607-21. doi: 10.1039/c5ob01930c. Epub 2015 , Oct 14. PMID:26462551[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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