1sl3

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[[Image:1sl3.jpg|left|200px]]
[[Image:1sl3.jpg|left|200px]]
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{{Structure
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<!--
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|PDB= 1sl3 |SIZE=350|CAPTION= <scene name='initialview01'>1sl3</scene>, resolution 1.81&Aring;
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The line below this paragraph, containing "STRUCTURE_1sl3", 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=170:(2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZYL]ACETAMIDE'>170</scene>, <scene name='pdbligand=TYS:SULFONATED+TYROSINE'>TYS</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/Thrombin Thrombin], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.21.5 3.4.21.5] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE=
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|DOMAIN=
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{{STRUCTURE_1sl3| PDB=1sl3 | 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=1sl3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1sl3 OCA], [http://www.ebi.ac.uk/pdbsum/1sl3 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1sl3 RCSB]</span>
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}}
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'''crystal structue of Thrombin in complex with a potent P1 heterocycle-Aryl based inhibitor'''
'''crystal structue of Thrombin in complex with a potent P1 heterocycle-Aryl based inhibitor'''
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[[Category: Williams, P D.]]
[[Category: Williams, P D.]]
[[Category: Young, M B.]]
[[Category: Young, M B.]]
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[[Category: thrombin inhibitor complex]]
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[[Category: Thrombin inhibitor complex]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 08:50:20 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 23:43:29 2008''
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Revision as of 05:50, 3 May 2008

Image:1sl3.jpg

Template:STRUCTURE 1sl3

crystal structue of Thrombin in complex with a potent P1 heterocycle-Aryl based inhibitor


Overview

In an effort to discover potent, clinically useful thrombin inhibitors, a rapid analogue synthetic approach was used to explore the P(1) region. Various benzylamines were coupled to a pyridine/pyrazinone P(2)-P(3) template. One compound with an o-thiadiazole benzylic substitution was found to have a thrombin K(i) of 0.84 nM. A study of ortho-substituted five-membered-ring heterocycles was undertaken and subsequently demonstrated that the o-triazole and tetrazole rings were optimal. Combination of these potent P(1) aryl heterocycles with a variety of P(2)-P(3) groups produced a compound with an extraordinary thrombin inhibitory activity of 1.4 pM. It is hoped that this potency enhancement in P(1) will allow for more diversification in the P(2)-P(3) region to ultimately address additional pharmacological concerns.

About this Structure

1SL3 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Discovery and evaluation of potent P1 aryl heterocycle-based thrombin inhibitors., Young MB, Barrow JC, Glass KL, Lundell GF, Newton CL, Pellicore JM, Rittle KE, Selnick HG, Stauffer KJ, Vacca JP, Williams PD, Bohn D, Clayton FC, Cook JJ, Krueger JA, Kuo LC, Lewis SD, Lucas BJ, McMasters DR, Miller-Stein C, Pietrak BL, Wallace AA, White RB, Wong B, Yan Y, Nantermet PG, J Med Chem. 2004 Jun 3;47(12):2995-3008. PMID:15163182 Page seeded by OCA on Sat May 3 08:50:20 2008

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OCA

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