OCA at 06:27, 5 February 2025

2025-02-05T06:27:34Z

← Older revision		Revision as of 06:27, 5 February 2025
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	~~'''Unreleased structure'''~~

	~~The entry~~ 9eee is ~~ON HOLD until Paper~~ Publication		==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.

	~~Authors~~: ~~Kovalevsky~~, A., ~~Gerlits~~, O., Ghosh, A.		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>

	~~Description: Room~~-~~temperature X-ray structure of HIV~~-1 ~~protease in complex with GRL-10624A inhibitor~~		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	[[Category: ~~Unreleased~~ Structures]]		</div>
	[[Category: ~~Ghosh, A~~]]		<div class="pdbe-citations 9eee" style="background-color:#fffaf0;"></div>
	[[Category: ~~Kovalevsky,~~ A]]		== References ==
	[[Category: ~~Gerlits, O~~]]		<references/>
			__TOC__
			</StructureSection>
			[[Category: Human immunodeficiency virus 1]]
			[[Category: Large Structures]]
			[[Category: Gerlits O]]
			[[Category: Ghosh A]]
			[[Category: Kovalevsky A]]

OCA: Protected "9eee" [edit=sysop:move=sysop]

2024-11-27T04:50:26Z

Protected "9eee" [edit=sysop:move=sysop]

← Older revision	Revision as of 04:50, 27 November 2024
(No difference)

OCA: New page: '''Unreleased structure''' The entry 9eee is ON HOLD until Paper Publication Authors: Kovalevsky, A., Gerlits, O., Ghosh, A. Description: Room-temperature X-ray structure of HIV-1 prot...

2024-11-27T04:50:25Z

New page: '''Unreleased structure''' The entry 9eee is ON HOLD until Paper Publication Authors: Kovalevsky, A., Gerlits, O., Ghosh, A. Description: Room-temperature X-ray structure of HIV-1 prot...

New page

'''Unreleased structure'''

The entry 9eee is ON HOLD until Paper Publication

Authors: Kovalevsky, A., Gerlits, O., Ghosh, A.

Description: Room-temperature X-ray structure of HIV-1 protease in complex with GRL-10624A inhibitor
[[Category: Unreleased Structures]]
[[Category: Ghosh, A]]
[[Category: Kovalevsky, A]]
[[Category: Gerlits, O]]

9eee - Revision history

OCA at 06:27, 5 February 2025

OCA: Protected "9eee" [edit=sysop:move=sysop]

OCA: New page: '''Unreleased structure''' The entry 9eee is ON HOLD until Paper Publication Authors: Kovalevsky, A., Gerlits, O., Ghosh, A. Description: Room-temperature X-ray structure of HIV-1 prot...