1b0e

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[[Image:1b0e.jpg|left|200px]]
[[Image:1b0e.jpg|left|200px]]
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{{Structure
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<!--
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|PDB= 1b0e |SIZE=350|CAPTION= <scene name='initialview01'>1b0e</scene>, resolution 1.8&Aring;
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The line below this paragraph, containing "STRUCTURE_1b0e", creates the "Structure Box" on the page.
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|SITE=
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=CA:CALCIUM+ION'>CA</scene>, <scene name='pdbligand=SEI:1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC+ACID+(3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE'>SEI</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Pancreatic_elastase Pancreatic elastase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.36 3.4.21.36] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE=
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-->
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|DOMAIN=
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{{STRUCTURE_1b0e| PDB=1b0e | SCENE= }}
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|RELATEDENTRY=
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=1b0e FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1b0e OCA], [http://www.ebi.ac.uk/pdbsum/1b0e PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1b0e RCSB]</span>
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}}
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'''CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146'''
'''CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146'''
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[[Category: Schreuder, H A.]]
[[Category: Schreuder, H A.]]
[[Category: Tardif, C.]]
[[Category: Tardif, C.]]
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[[Category: fluoroethyl ketone]]
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[[Category: Fluoroethyl ketone]]
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[[Category: serine protease]]
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[[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 Sun Mar 30 18:51:12 2008''
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Revision as of 07:54, 2 May 2008

Image:1b0e.jpg

Template:STRUCTURE 1b0e

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. 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 Page seeded by OCA on Fri May 2 10:54:57 2008

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