3a2o: Difference between revisions

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-[[Image:3a2o.png|left|200px]]
+==Crystal Structure of HIV-1 Protease Complexed with KNI-1689==
+<StructureSection load='3a2o' size='340' side='right' caption='[[3a2o]], [[Resolution|resolution]] 0.88&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[3a2o]] is a 2 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=3A2O OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3A2O FirstGlance]. <br>
+</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=KNJ:(4R)-3-[(2S,3S)-3-{[(4-AMINO-2,6-DIMETHYLPHENOXY)ACETYL]AMINO}-2-HYDROXY-4-PHENYLBUTANOYL]-5,5-DIMETHYL-N-(2-METHYLPROP-2-EN-1-YL)-1,3-THIAZOLIDINE-4-CARBOXAMIDE'>KNJ</scene><br>
+<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1hpx|1hpx]], [[2zye|2zye]], [[3fx5|3fx5]], [[1msm|1msm]], [[1msn|1msn]]</td></tr>
+<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">pol ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=11676 Human immunodeficiency virus 1])</td></tr>
+<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/HIV-1_retropepsin HIV-1 retropepsin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.16 3.4.23.16] </span></td></tr>
+<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3a2o FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3a2o OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3a2o RCSB], [http://www.ebi.ac.uk/pdbsum/3a2o PDBsum]</span></td></tr>
+<table>
+== Evolutionary Conservation ==
+[[Image:Consurf_key_small.gif|200px|right]]
+Check<jmol>
+  <jmolCheckbox>
+    <scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/a2/3a2o_consurf.spt"</scriptWhenChecked>
+    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
+    <text>to colour the structure by Evolutionary Conservation</text>
+  </jmolCheckbox>
+</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/chain_selection.php?pdb_ID=2ata ConSurf].
+<div style="clear:both"></div>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+A series of HIV protease inhibitor based on the allophenylnorstatine structure with various P(2)' moieties were synthesized. Among these analogues, we discovered that a small allyl group would maintain potent enzyme inhibitory activity compared to the o-methylbenzyl moiety in clinical candidate 1 (KNI-764, also known as JE-2147, AG-1776, or SM-319777). Introduction of an anilinic amino group to 2 (KNI-727) improved water-solubility and anti-HIV-1 activity. X-ray crystallographic analysis of 13k (KNI-1689) with a beta-methallyl group at P(2)' position revealed hydrophobic interactions with Ala28, Ile84, and Ile50' similar to that of 1. The presence of an additional methyl group on the allyl group in compound 13k significantly increased anti-HIV activity over 1 while providing a rational drug design for structural minimization and improving membrane permeability.
-{{STRUCTURE_3a2o|  PDB=3a2o  |  SCENE=  }}
+Small-sized human immunodeficiency virus type-1 protease inhibitors containing allophenylnorstatine to explore the S2' pocket.,Hidaka K, Kimura T, Abdel-Rahman HM, Nguyen JT, McDaniel KF, Kohlbrenner WE, Molla A, Adachi M, Tamada T, Kuroki R, Katsuki N, Tanaka Y, Matsumoto H, Wang J, Hayashi Y, Kempf DJ, Kiso Y J Med Chem. 2009 Dec 10;52(23):7604-17. PMID:19954246<ref>PMID:19954246</ref>
-===Crystal Structure of HIV-1 Protease Complexed with KNI-1689===
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
-{{ABSTRACT_PUBMED_19954246}}
-==About this Structure==
-[[3a2o]] is a 2 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=3A2O OCA].
 ==See Also==
 *[[Virus protease|Virus protease]]
+== References ==
-==Reference==
+<references/>
-<ref group="xtra">PMID:019954246</ref><references group="xtra"/>
+__TOC__
+</StructureSection>
 [[Category: HIV-1 retropepsin]]
 [[Category: Human immunodeficiency virus 1]]