4a4q

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Current revision (07:13, 1 May 2024) (edit) (undo)
 
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<StructureSection load='4a4q' size='340' side='right'caption='[[4a4q]], [[Resolution|resolution]] 1.80&Aring;' scene=''>
<StructureSection load='4a4q' size='340' side='right'caption='[[4a4q]], [[Resolution|resolution]] 1.80&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4a4q]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Aids_virus Aids virus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4A4Q OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4A4Q FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4a4q]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Human_immunodeficiency_virus Human immunodeficiency virus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4A4Q OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4A4Q FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=UX9:METHYL+[(2S)-1-{2-(2-{(3R,4S)-3-BENZYL-4-HYDROXY-1-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-2-OXOPYRROLIDIN-3-YL}ETHYL)-2-[4-(PYRIDIN-4-YL)BENZYL]HYDRAZINYL}-3,3-DIMETHYL-1-OXOBUTAN-2-YL]CARBAMATE'>UX9</scene></td></tr>
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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]] 1.8&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[1gno|1gno]], [[2cem|2cem]], [[2cej|2cej]], [[1zpa|1zpa]], [[1wbm|1wbm]], [[1wbk|1wbk]]</div></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=UX9:METHYL+[(2S)-1-{2-(2-{(3R,4S)-3-BENZYL-4-HYDROXY-1-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-2-OXOPYRROLIDIN-3-YL}ETHYL)-2-[4-(PYRIDIN-4-YL)BENZYL]HYDRAZINYL}-3,3-DIMETHYL-1-OXOBUTAN-2-YL]CARBAMATE'>UX9</scene></td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/HIV-1_retropepsin HIV-1 retropepsin], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.16 3.4.23.16] </span></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=4a4q FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4a4q OCA], [https://pdbe.org/4a4q PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4a4q RCSB], [https://www.ebi.ac.uk/pdbsum/4a4q PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4a4q ProSAT]</span></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=4a4q FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4a4q OCA], [https://pdbe.org/4a4q PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4a4q RCSB], [https://www.ebi.ac.uk/pdbsum/4a4q PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4a4q ProSAT]</span></td></tr>
</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/Q8Q3H0_9HIV1 Q8Q3H0_9HIV1]
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In an effort to identify a new class of druglike HIV-1 protease inhibitors, four different stereopure beta-hydroxy gamma-lactam-containing inhibitors have been synthesized, biologically evaluated, and cocrystallized. The impact of the tether length of the central spacer (two or three carbons) was also investigated. A compound with a shorter tether and (3R,4S) absolute configuration exhibited high activity with a K(i) of 2.1 nM and an EC(50) of 0.64 muM. Further optimization by decoration of the P1' side chain furnished an even more potent HIV-1 protease inhibitor (K(i) = 0.8 nM, EC(50) = 0.04 muM). According to X-ray analysis, the new class of inhibitors did not fully succeed in forming two symmetric hydrogen bonds to the catalytic aspartates. The crystal structures of the complexes further explain the difference in potency between the shorter inhibitors (two-carbon spacer) and the longer inhibitors (three-carbon spacer).
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Synthesis, X-ray analysis, and biological evaluation of a new class of stereopure lactam-based HIV-1 protease inhibitors.,Wu X, Ohrngren P, Joshi AA, Trejos A, Persson M, Arvela RK, Wallberg H, Vrang L, Rosenquist A, Samuelsson BB, Unge J, Larhed M J Med Chem. 2012 Mar 22;55(6):2724-36. Epub 2012 Mar 13. PMID:22376008<ref>PMID:22376008</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 4a4q" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
*[[Immunodeficiency virus protease 3D structures|Immunodeficiency virus protease 3D structures]]
*[[Immunodeficiency virus protease 3D structures|Immunodeficiency virus protease 3D structures]]
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== References ==
 
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<references/>
 
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Aids virus]]
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[[Category: Human immunodeficiency virus]]
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[[Category: HIV-1 retropepsin]]
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[[Category: Large Structures]]
[[Category: Large Structures]]
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[[Category: Arvela, R K]]
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[[Category: Arvela RK]]
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[[Category: Joshi, A A]]
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[[Category: Joshi AA]]
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[[Category: Larhed, M]]
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[[Category: Larhed M]]
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[[Category: Ohrngren, P]]
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[[Category: Ohrngren P]]
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[[Category: Persson, M]]
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[[Category: Persson M]]
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[[Category: Rosenquist, A]]
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[[Category: Rosenquist A]]
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[[Category: Samuelsson, B]]
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[[Category: Samuelsson B]]
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[[Category: Trejos, A]]
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[[Category: Trejos A]]
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[[Category: Unge, J]]
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[[Category: Unge J]]
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[[Category: Vrang, L]]
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[[Category: Vrang L]]
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[[Category: Wallberg, H]]
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[[Category: Wallberg H]]
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[[Category: Wu, X]]
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[[Category: Wu X]]
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[[Category: Gamma-butyrol-lactam]]
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[[Category: Hydrolase]]
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[[Category: Inhibitor]]
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Current revision

Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors

PDB ID 4a4q

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