9eee: Difference between revisions
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==Room-temperature X-ray structure of HIV-1 protease in complex with GRL-10624A inhibitor== | |||
<StructureSection load='9eee' size='340' side='right'caption='[[9eee]], [[Resolution|resolution]] 1.70Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[9eee]] 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=9EEE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9EEE 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]] 1.7Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=A1BHU:[(1~{S},2~{S},5~{S},7~{R},10~{S})-2-methyl-3,11-dioxatricyclo[5.3.1.0^{1,5}]undecan-10-yl]+~{N}-[(2~{S},3~{R})-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate'>A1BHU</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</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=9eee FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9eee OCA], [https://pdbe.org/9eee PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9eee RCSB], [https://www.ebi.ac.uk/pdbsum/9eee PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9eee ProSAT]</span></td></tr> | |||
</table> | |||
== Function == | |||
[https://www.uniprot.org/uniprot/Q5RZ08_HV1 Q5RZ08_HV1] | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
We describe here the design, synthesis, and X-ray structural studies of a new class of HIV-1 protease inhibitors containing 8-oxabicyclo[3.2.1]octanol-derived P2 ligands. We investigated the functional effect of these stereochemically defined fused-poly cyclic ligands on enzyme inhibition and antiviral activity in MT-2 cells. The tricyclic core of 8-oxabicyclo[3.2.1]octan-6-ol is designed to interact with the residues in the S2 subsite of HIV-1 protease. The syntheses of the ligands were carried out using the [5+2]-cycloaddition as the key step. Several inhibitors exhibited potent enzyme inhibitory activity. High resolution room-temperature X-ray structures of inhibitor-bound HIV-1 protease were determined. These structures provided important molecular insights for further design and optimization of inhibitor potency. | |||
Potent HIVâ1 protease inhibitors containing oxabicyclo octanol-derived P2-ligands: Design, synthesis, and Xâray structural studies of inhibitor-HIV-1 protease complexes.,Ghosh AK, Yadav M, Sharma A, Johnson M, Ghosh AK, Prasad R, Amano M, Gerlits O, Kovalevsky A, Mitsuya H Bioorg Med Chem Lett. 2025 Jan 21;120:130109. doi: 10.1016/j.bmcl.2025.130109. PMID:39848476<ref>PMID:39848476</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
[[Category: | <div class="pdbe-citations 9eee" style="background-color:#fffaf0;"></div> | ||
[[Category: | == References == | ||
[[Category: | <references/> | ||
__TOC__ | |||
</StructureSection> | |||
[[Category: Human immunodeficiency virus 1]] | |||
[[Category: Large Structures]] | |||
[[Category: Gerlits O]] | |||
[[Category: Ghosh A]] | |||
[[Category: Kovalevsky A]] | |||
