1b0e: Difference between revisions
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New page: left|200px<br /><applet load="1b0e" size="450" color="white" frame="true" align="right" spinBox="true" caption="1b0e, resolution 1.8Å" /> '''CRYSTAL STRUCTURE OF ... |
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[[Image:1b0e.jpg|left|200px]]<br /><applet load="1b0e" size=" | [[Image:1b0e.jpg|left|200px]]<br /><applet load="1b0e" size="350" color="white" frame="true" align="right" spinBox="true" | ||
caption="1b0e, resolution 1.8Å" /> | caption="1b0e, resolution 1.8Å" /> | ||
'''CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146'''<br /> | '''CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146'''<br /> | ||
==Overview== | ==Overview== | ||
A series of P2-modified, orally active peptidic inhibitors of human | 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== | ==About this Structure== | ||
1B0E is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Sus_scrofa Sus scrofa] with CA and SEI as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [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] Full crystallographic information is available from [http:// | 1B0E is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Sus_scrofa Sus scrofa] with <scene name='pdbligand=CA:'>CA</scene> and <scene name='pdbligand=SEI:'>SEI</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [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] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1B0E OCA]. | ||
==Reference== | ==Reference== | ||
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[[Category: Single protein]] | [[Category: Single protein]] | ||
[[Category: Sus scrofa]] | [[Category: Sus scrofa]] | ||
[[Category: Metz, W | [[Category: Metz, W A.]] | ||
[[Category: Peet, N | [[Category: Peet, N P.]] | ||
[[Category: Pelton, J | [[Category: Pelton, J T.]] | ||
[[Category: Schreuder, H | [[Category: Schreuder, H A.]] | ||
[[Category: Tardif, C.]] | [[Category: Tardif, C.]] | ||
[[Category: CA]] | [[Category: CA]] | ||
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[[Category: serine protease]] | [[Category: serine protease]] | ||
''Page seeded by [http:// | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 11:50:13 2008'' | ||
