1rww: Difference between revisions

Revision as of 08:00, 3 May 2008

Crystal structure of human caspase-1 in complex with 4-oxo-3-[(6-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-pyridine-3-carbonyl)-amino]-butyric acid

OverviewOverview

Disulfide Tethering was applied to the active site of human caspase-1, resulting in the discovery of a novel, tricyclic molecular fragment that selectively binds in S4. This fragment was developed into a class of potent inhibitors of human caspase-1. Several key analogues determined the optimal distance of the tricycle from the catalytic residues, the relative importance of various features of the tricycle, and the importance of the linker.

About this StructureAbout this Structure

1RWW is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.

ReferenceReference

Tethering identifies fragment that yields potent inhibitors of human caspase-1., Fahr BT, O'Brien T, Pham P, Waal ND, Baskaran S, Raimundo BC, Lam JW, Sopko MM, Purkey HE, Romanowski MJ, Bioorg Med Chem Lett. 2006 Feb;16(3):559-62. Epub 2005 Nov 4. PMID:16274992 Page seeded by OCA on Sat May 3 08:00:11 2008

Proteopedia Page Contributors and Editors (what is this?)Proteopedia Page Contributors and Editors (what is this?)

OCA

@@ Line 1: / Line 1: @@
 [[Image:1rww.gif|left|200px]]
- {{Structure
+<!--
-|PDB= 1rww |SIZE=350|CAPTION= <scene name='initialview01'>1rww</scene>, resolution 2.80&Aring;
+The line below this paragraph, containing "STRUCTURE_1rww", creates the "Structure Box" on the page.
-|SITE=
+You may change the PDB parameter (which sets the PDB file loaded into the applet)
-|LIGAND= <scene name='pdbligand=OQB:4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC+ACID'>OQB</scene>
+or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
-|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Caspase-1 Caspase-1], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.22.36 3.4.22.36] </span>
+or leave the SCENE parameter empty for the default display.
-|GENE= CASP1, IL1BC, IL1BCE ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
+-->
-|DOMAIN=
+{{STRUCTURE_1rww|  PDB=1rww  |  SCENE=  }}
-|RELATEDENTRY=[[1ice|1ICE]], [[1bmq|1BMQ]], [[1ibc|1IBC]], [[1rwk|1RWK]], [[1rwm|1RWM]], [[1rwn|1RWN]], [[1rwo|1RWO]], [[1rwp|1RWP]], [[1rwv|1RWV]], [[1rwx|1RWX]]
-|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1rww FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1rww OCA], [http://www.ebi.ac.uk/pdbsum/1rww PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1rww RCSB]</span>
-}}
 '''Crystal structure of human caspase-1 in complex with 4-oxo-3-[(6-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-pyridine-3-carbonyl)-amino]-butyric acid'''
@@ Line 29: / Line 26: @@
 [[Category: Fahr, B T.]]
 [[Category: Romanowski, M J.]]
-[[Category: hydrolase]]
+[[Category: Hydrolase]]
-[[Category: protein-small molecule inhibitor complex]]
+[[Category: Protein-small molecule inhibitor complex]]
+''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May  3 08:00:11 2008''
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 23:34:05 2008''