2g20

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[[Image:2g20.gif|left|200px]]<br /><applet load="2g20" size="350" color="white" frame="true" align="right" spinBox="true"
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[[Image:2g20.gif|left|200px]]
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caption="2g20, resolution 2.40&Aring;" />
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'''Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring'''<br />
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{{Structure
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|PDB= 2g20 |SIZE=350|CAPTION= <scene name='initialview01'>2g20</scene>, resolution 2.40&Aring;
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|SITE=
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|LIGAND= <scene name='pdbligand=L1A:N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE'>L1A</scene>
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|ACTIVITY= [http://en.wikipedia.org/wiki/Renin Renin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.15 3.4.23.15]
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|GENE= REN ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])
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}}
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'''Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring'''
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==Overview==
==Overview==
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==About this Structure==
==About this Structure==
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2G20 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=L1A:'>L1A</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [http://en.wikipedia.org/wiki/Renin Renin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.15 3.4.23.15] Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2G20 OCA].
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2G20 is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2G20 OCA].
==Reference==
==Reference==
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Ketopiperazine-based renin inhibitors: optimization of the "C" ring., Holsworth DD, Cai C, Cheng XM, Cody WL, Downing DM, Erasga N, Lee C, Powell NA, Edmunds JJ, Stier M, Jalaie M, Zhang E, McConnell P, Ryan MJ, Bryant J, Li T, Kasani A, Hall E, Subedi R, Rahim M, Maiti S, Bioorg Med Chem Lett. 2006 May 1;16(9):2500-4. Epub 2006 Feb 15. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16480874 16480874]
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Ketopiperazine-based renin inhibitors: optimization of the "C" ring., Holsworth DD, Cai C, Cheng XM, Cody WL, Downing DM, Erasga N, Lee C, Powell NA, Edmunds JJ, Stier M, Jalaie M, Zhang E, McConnell P, Ryan MJ, Bryant J, Li T, Kasani A, Hall E, Subedi R, Rahim M, Maiti S, Bioorg Med Chem Lett. 2006 May 1;16(9):2500-4. Epub 2006 Feb 15. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16480874 16480874]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Renin]]
[[Category: Renin]]
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[[Category: Zhanga, E.]]
[[Category: Zhanga, E.]]
[[Category: L1A]]
[[Category: L1A]]
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[[Category: protein-ligand complexes]]
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[[Category: protein-ligand complex]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 17:27:19 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 16:59:30 2008''

Revision as of 14:59, 20 March 2008

Image:2g20.gif


PDB ID 2g20

Drag the structure with the mouse to rotate
, resolution 2.40Å
Ligands:
Gene: REN (Homo sapiens)
Activity: Renin, with EC number 3.4.23.15
Coordinates: save as pdb, mmCIF, xml



Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring


Contents

Overview

A systematic investigation of the S3 sub-pocket activity requirements was conducted. It was observed that linear and sterically small side chain substituents are preferred in the S3 sub-pocket for optimal renin inhibition. Polar groups in the S3-sub-pocket were not well tolerated and caused a reduction in renin inhibitory activity. Further, compounds with clog P's < or = 3 demonstrated a dramatic reduction in CYP3A4 inhibitory activity.

Disease

Known diseases associated with this structure: Hyperproreninemia OMIM:[179820], Renal tubular dysgenesis OMIM:[179820]

About this Structure

2G20 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Ketopiperazine-based renin inhibitors: optimization of the "C" ring., Holsworth DD, Cai C, Cheng XM, Cody WL, Downing DM, Erasga N, Lee C, Powell NA, Edmunds JJ, Stier M, Jalaie M, Zhang E, McConnell P, Ryan MJ, Bryant J, Li T, Kasani A, Hall E, Subedi R, Rahim M, Maiti S, Bioorg Med Chem Lett. 2006 May 1;16(9):2500-4. Epub 2006 Feb 15. PMID:16480874

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