4fae: Difference between revisions

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-[[Image:4fae.jpg|left|200px]]
-{{STRUCTURE_4fae|  PDB=4fae  |  SCENE=  }}
+==Substrate p2/NC in Complex with a Human Immunodeficiency Virus Type 1 Protease Variant==
+<StructureSection load='4fae' size='340' side='right'caption='[[4fae]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[4fae]] is a 3 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=4FAE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4FAE 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]] 2.3&#8491;</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=4fae FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4fae OCA], [https://pdbe.org/4fae PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4fae RCSB], [https://www.ebi.ac.uk/pdbsum/4fae PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4fae ProSAT]</span></td></tr>
+</table>
+== Function ==
+[https://www.uniprot.org/uniprot/Q000H7_9HIV1 Q000H7_9HIV1]
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+Designing HIV-1 protease inhibitors that overcome drug-resistance is still a challenging task. In this study, four clinical isolates of multi-drug resistant HIV-1 proteases that exhibit resistance to all the US FDA-approved HIV-1 protease inhibitors and also reduce the substrate recognition ability were examined. A multi-drug resistant HIV-1 protease isolate, MDR 769, was co-crystallized with the p2/NC substrate and the mutated CA/p2 substrate, CA/p2 P1'F. Both substrates display different levels of molecular recognition by the wild-type and multi-drug resistant HIV-1 protease. From the crystal structures, only limited differences can be identified between the wild-type and multi-drug resistant protease. Therefore, a wild-type HIV-1 protease and four multi-drug resistant HIV-1 proteases in complex with the two peptides were modeled based on the crystal structures and examined during a 10 ns-molecular dynamics simulation. The simulation results reveal that the multi-drug resistant HIV-1 proteases require higher desolvation energy to form complexes with the peptides. This result suggests that the desolvation of the HIV-1 protease active site is an important step of protease-ligand complex formation as well as drug resistance. Therefore, desolvation energy could be considered as a parameter in the evaluation of future HIV-1 protease inhibitor candidates.
-===Substrate p2/NC in Complex with a Human Immunodeficiency Virus Type 1 Protease Variant===
+Higher Desolvation Energy Reduces Molecular Recognition in Multi-Drug Resistant HIV-1 Protease.,Wang Y, Dewdney TG, Liu Z, Reiter SJ, Brunzelle JS, Kovari IA, Kovari LC Biology (Basel). 2012 May 31;1(1):81-93. doi: 10.3390/biology1010081. PMID:24832048<ref>PMID:24832048</ref>
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
+<div class="pdbe-citations 4fae" style="background-color:#fffaf0;"></div>
-==About this Structure==
+==See Also==
-[[4fae]] is a 3 chain structure with sequence from [http://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=4FAE OCA].
+*[[Immunodeficiency virus protease 3D structures|Immunodeficiency virus protease 3D structures]]
-[[Category: HIV-1 retropepsin]]
+== References ==
+<references/>
+__TOC__
+</StructureSection>
 [[Category: Human immunodeficiency virus 1]]
-[[Category: Brunzelle, J S.]]
+[[Category: Large Structures]]
-[[Category: Dewdney, T G.]]
+[[Category: Brunzelle JS]]
-[[Category: Kovari, I A.]]
+[[Category: Dewdney TG]]
-[[Category: Kovari, L C.]]
+[[Category: Kovari IA]]
-[[Category: Liu, Z.]]
+[[Category: Kovari LC]]
-[[Category: Reiter, S J.]]
+[[Category: Liu Z]]
-[[Category: Wang, Y.]]
+[[Category: Reiter SJ]]
-[[Category: Protease]]
+[[Category: Wang Y]]
-[[Category: Viral protein]]