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9eeg

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'''Unreleased structure'''
 
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The entry 9eeg is ON HOLD until Paper Publication
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==Room-temperature X-ray structure of HIV-1 protease in complex with GRL-11124A inhibitor==
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<StructureSection load='9eeg' size='340' side='right'caption='[[9eeg]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[9eeg]] 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=9EEG OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9EEG FirstGlance]. <br>
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</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>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=A1BHV:(3S,3aS,4R,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl+{(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate'>A1BHV</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=9eeg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9eeg OCA], [https://pdbe.org/9eeg PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9eeg RCSB], [https://www.ebi.ac.uk/pdbsum/9eeg PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9eeg ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/Q5RZ08_HV1 Q5RZ08_HV1]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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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.
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Authors: Kovalevsky, A., Gerlits, O., Ghosh, A.
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Potent HIV‑1 protease inhibitors containing oxabicyclo octanol-derived P2-ligands: Design, synthesis, and X‑ray 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>
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Description: Room-temperature X-ray structure of HIV-1 protease in complex with GRL-11124A inhibitor
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Unreleased Structures]]
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</div>
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[[Category: Ghosh, A]]
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<div class="pdbe-citations 9eeg" style="background-color:#fffaf0;"></div>
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[[Category: Kovalevsky, A]]
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== References ==
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[[Category: Gerlits, O]]
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Human immunodeficiency virus 1]]
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[[Category: Large Structures]]
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[[Category: Gerlits O]]
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[[Category: Ghosh A]]
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[[Category: Kovalevsky A]]

Revision as of 06:27, 5 February 2025

Room-temperature X-ray structure of HIV-1 protease in complex with GRL-11124A inhibitor

PDB ID 9eeg

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