1b0e

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{{STRUCTURE_1b0e| PDB=1b0e | SCENE= }}
{{STRUCTURE_1b0e| PDB=1b0e | SCENE= }}
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'''CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146'''
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===CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146===
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==Overview==
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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.
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(as it appears on PubMed at http://www.pubmed.gov), where 9651152 is the PubMed ID number.
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{{ABSTRACT_PUBMED_9651152}}
==About this Structure==
==About this Structure==
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[[Category: Fluoroethyl ketone]]
[[Category: Fluoroethyl ketone]]
[[Category: Serine protease]]
[[Category: Serine protease]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri May 2 10:54:57 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jun 30 17:58:40 2008''

Revision as of 14:58, 30 June 2008

Image:1b0e.png

Template:STRUCTURE 1b0e

CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146

Template:ABSTRACT PUBMED 9651152

About this Structure

1B0E is a Single protein structure of sequence from Sus scrofa. 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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