2c1e

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(New page: 200px<br /> <applet load="2c1e" size="450" color="white" frame="true" align="right" spinBox="true" caption="2c1e, resolution 1.77Å" /> '''CRYSTAL STRUCTURES ...)
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Revision as of 19:03, 12 November 2007

Image:2c1e.gif

CRYSTAL STRUCTURES OF CASPASE-3 IN COMPLEX WITH AZA-PEPTIDE MICHAEL ACCEPTOR INHIBITORS.

Overview

Aza-peptide Michael acceptors are a novel class of inhibitors that are, potent and specific for caspases-2, -3, -6, -7, -8, -9, and -10. The, second-order rate constants are in the order of 10(6) M(-1) s(-1). The, aza-peptide Michael acceptor inhibitor 18t, (Cbz-Asp-Glu-Val-AAsp-trans-CH=CH-CON(CH(2)-1-Naphth)(2) is the most, potent compound and it inhibits caspase-3 with a k(2) value of 5620000, M(-1) s(-1). The inhibitor 18t is 13700, 190, 6.4, 594, 37500, and, 173-fold more selective for caspase-3 over caspases-2, -6, -7, -8, -9, and, -10, respectively. Aza-peptide Michael acceptors designed with caspase, specific sequences are selective and do not show any cross reactivity with, clan CA cysteine proteases such as papain, cathepsin B, and calpains., High-resolution crystal structures of caspase-3 and caspase-8 in complex, with aza-peptide Michael acceptor inhibitors demonstrate the nucleophilic, attack on C2 and provide insight into the selectivity and potency of the, inhibitors with respect to the P1' moiety.

About this Structure

2C1E is a Protein complex structure of sequences from Homo sapiens with PHQ and AA1 as ligands. Full crystallographic information is available from OCA.

Reference

Design, synthesis, and evaluation of aza-peptide Michael acceptors as selective and potent inhibitors of caspases-2, -3, -6, -7, -8, -9, and -10., Ekici OD, Li ZZ, Campbell AJ, James KE, Asgian JL, Mikolajczyk J, Salvesen GS, Ganesan R, Jelakovic S, Grutter MG, Powers JC, J Med Chem. 2006 Sep 21;49(19):5728-49. PMID:16970398

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