1b0e
From Proteopedia
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CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146
Overview
A series of P2-modified, orally active peptidic inhibitors of human, neutrophil elastase (HNE) are reported. These pentafluoroethyl, ketone-based inhibitors were designed using pentafluoroethyl ketone 1 as a, model. Rational structural modifications were made at the P3, P2, and, activating group (AG) portions of 1 based on structure-activity, relationships (SAR) developed from in vitro (measured Ki) data and, information provided by modeling studies that docked inhibitor 1 into the, active site of HNE. The modeling-based design was corroborated with X-ray, crystallographic analysis of the complex between 1 and porcine pancreatic, elastase (PPE) and subsequently the complex between 1 and HNE.
About this Structure
1B0E is a Single protein structure of sequence from Sus scrofa with CA and SEI as ligands. Active as Pancreatic elastase, with EC number 3.4.21.36 Full crystallographic information is available from OCA.
Reference
Inhibition of human neutrophil elastase. 4. Design, synthesis, X-ray crystallographic analysis, and structure-activity relationships for a series of P2-modified, orally active peptidyl pentafluoroethyl ketones., Cregge RJ, Durham SL, Farr RA, Gallion SL, Hare CM, Hoffman RV, Janusz MJ, Kim HO, Koehl JR, Mehdi S, Metz WA, Peet NP, Pelton JT, Schreuder HA, Sunder S, Tardif C, J Med Chem. 1998 Jul 2;41(14):2461-80. PMID:9651152
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