3wsj: Difference between revisions

Line 1:

'''~~Unreleased~~ structure'''

==HTLV-1 protease in complex with the HIV-1 protease inhibitor Indinavir==

== Structural highlights ==

<table><tr><td colspan='2'>[[3wsj]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3WSJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3WSJ FirstGlance]. <br>

</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=MK1:N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY+BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE'>MK1</scene>, <scene name='pdbligand=PG4:TETRAETHYLENE+GLYCOL'>PG4</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>

<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3lix|3lix]]</td></tr>

<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3wsj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3wsj OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3wsj RCSB], [http://www.ebi.ac.uk/pdbsum/3wsj PDBsum]</span></td></tr>

</table>

== Publication Abstract from PubMed ==

HTLV-1 protease (HTLV-1 PR) is an aspartic protease which represents a promising drug target for the discovery of novel anti-HTLV-1 drugs. The X-ray structure of HTLV-1 PR in complex with the well-known and approved HIV-1 PR inhibitor Indinavir was determined at 2.40 A resolution. In this contribution, we describe the first crystal structure in complex with a nonpeptidic inhibitor that accounts for rationalizing the rather moderate affinity of Indinavir against HTLV-1 PR and provides the basis for further structure-guided optimization strategies.

~~The entry 3wsj is ON HOLD until Paper Publication~~

Structural basis for HTLV-1 protease inhibition by the HIV-1 protease inhibitor indinavir.,Kuhnert M, Steuber H, Diederich WE J Med Chem. 2014 Jul 24;57(14):6266-72. doi: 10.1021/jm500402c. Epub 2014 Jul 9. PMID:25006983<ref>PMID:25006983</ref>

~~Authors~~: Kuhnert, M., Steuber, H.~~, Diederich, W.E.~~

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>

</div>

~~Description~~: ~~Aspartic protease in complex with HIV-1~~ protease ~~inhibitor~~

== References ==

__TOC__

</StructureSection>

[[Category: Diederich, W E.]]

[[Category: Kuhnert, M.]]

[[Category: Steuber, H.]]

[[Category: Hydrolase-hydrolase inhibitor complex]]

[[Category: Retroviral protease]]

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@@ Line 1: / Line 1: @@
-'''Unreleased structure'''
+==HTLV-1 protease in complex with the HIV-1 protease inhibitor Indinavir==
+<StructureSection load='3wsj' size='340' side='right' caption='[[3wsj]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[3wsj]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3WSJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3WSJ FirstGlance]. <br>
+</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=MK1:N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY+BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE'>MK1</scene>, <scene name='pdbligand=PG4:TETRAETHYLENE+GLYCOL'>PG4</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
+<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3lix|3lix]]</td></tr>
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3wsj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3wsj OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3wsj RCSB], [http://www.ebi.ac.uk/pdbsum/3wsj PDBsum]</span></td></tr>
+</table>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+HTLV-1 protease (HTLV-1 PR) is an aspartic protease which represents a promising drug target for the discovery of novel anti-HTLV-1 drugs. The X-ray structure of HTLV-1 PR in complex with the well-known and approved HIV-1 PR inhibitor Indinavir was determined at 2.40 A resolution. In this contribution, we describe the first crystal structure in complex with a nonpeptidic inhibitor that accounts for rationalizing the rather moderate affinity of Indinavir against HTLV-1 PR and provides the basis for further structure-guided optimization strategies.
-The entry 3wsj is ON HOLD  until Paper Publication
+Structural basis for HTLV-1 protease inhibition by the HIV-1 protease inhibitor indinavir.,Kuhnert M, Steuber H, Diederich WE J Med Chem. 2014 Jul 24;57(14):6266-72. doi: 10.1021/jm500402c. Epub 2014 Jul 9. PMID:25006983<ref>PMID:25006983</ref>
-Authors: Kuhnert, M., Steuber, H., Diederich, W.E.
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
-Description: Aspartic protease in complex with HIV-1 protease inhibitor
+== References ==
+<references/>
+__TOC__
+</StructureSection>
+[[Category: Diederich, W E.]]
+[[Category: Kuhnert, M.]]
+[[Category: Steuber, H.]]
+[[Category: Hydrolase-hydrolase inhibitor complex]]
+[[Category: Retroviral protease]]