1rwx | pdb_00001rwx

Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4-(quinoxalin-2-yloxy)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-butyric acid

File:1rwx.gif

spinqualitylabelsall models 1rwx, resolution 1.85Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D

Overview

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 Structure

1RWX is a Protein complex structure of sequences from Homo sapiens with YBH as ligand. Active as Caspase-1, with EC number 3.4.22.36 Full crystallographic information is available from OCA.

Reference

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 Mon Nov 12 19:07:59 2007

Proteopedia Page Contributors and Editors (what is this?)

OCA