1bhx

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[[Image:1bhx.gif|left|200px]]
[[Image:1bhx.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 1bhx |SIZE=350|CAPTION= <scene name='initialview01'>1bhx</scene>, resolution 2.30&Aring;
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The line below this paragraph, containing "STRUCTURE_1bhx", 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=R56:5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC+ACID+(3-GUANIDINO-PROPYL)-AMIDE'>R56</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_1bhx| PDB=1bhx | 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=1bhx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1bhx OCA], [http://www.ebi.ac.uk/pdbsum/1bhx PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1bhx RCSB]</span>
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}}
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'''X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH THE INHIBITOR SDZ 229-357'''
'''X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH THE INHIBITOR SDZ 229-357'''
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[[Category: Thrombin]]
[[Category: Thrombin]]
[[Category: Kallen, J.]]
[[Category: Kallen, J.]]
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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 11:32:03 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 19:01:16 2008''
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Revision as of 08:32, 2 May 2008

Image:1bhx.gif

Template:STRUCTURE 1bhx

X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH THE INHIBITOR SDZ 229-357


Overview

We have designed, synthesized, and tested in vitro a novel class of noncovalent thrombin inhibitors. The main feature of these inhibitors is a 6,5-fused bicyclic core structure that fills the S2 pocket of the active site of thrombin. The bicycle introduces conformational constraint into the ligand and locks the Xaa-Pro amide bond into the desired trans configuration. Among the known ring systems, we selected by molecular modeling the 7-thiaindolizidinones (BTD) as our basic template. The influence of several structural features was analyzed: the length of the argininal side chain, the stereochemistry at C6, and the importance of making optimal use of the S3 pocket. Finally, an X-ray crystal structure of inhibitor 15 bound to thrombin was obtained at a resolution of 2.3 A. These designed thrombin inhibitors, which were prepared by an efficient synthesis, showed high selectivity over trypsin and other serine proteases. Further derivation based on the information obtained by X-ray crystallography should certainly allow to improve the potency.

About this Structure

1BHX is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Rational design, synthesis, and X-ray structure of selective noncovalent thrombin inhibitors., Wagner J, Kallen J, Ehrhardt C, Evenou JP, Wagner D, J Med Chem. 1998 Sep 10;41(19):3664-74. PMID:9733491 Page seeded by OCA on Fri May 2 11:32:03 2008

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