1qbv

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[[Image:1qbv.jpg|left|200px]]
[[Image:1qbv.jpg|left|200px]]
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{{Structure
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|PDB= 1qbv |SIZE=350|CAPTION= <scene name='initialview01'>1qbv</scene>, resolution 1.80&Aring;
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The line below this paragraph, containing "STRUCTURE_1qbv", creates the "Structure Box" on the page.
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|LIGAND= <scene name='pdbligand=PPX:[PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE'>PPX</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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{{STRUCTURE_1qbv| PDB=1qbv | 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=1qbv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1qbv OCA], [http://www.ebi.ac.uk/pdbsum/1qbv PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=1qbv RCSB]</span>
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'''CRYSTAL STRUCTURE OF THROMBIN COMPLEXED WITH AN GUANIDINE-MIMETIC INHIBITOR'''
'''CRYSTAL STRUCTURE OF THROMBIN COMPLEXED WITH AN GUANIDINE-MIMETIC INHIBITOR'''
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[[Category: Spurlino, J C.]]
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[[Category: 3dp]]
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[[Category: inhibitor]]
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[[Category: Inhibitor]]
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[[Category: thrombin]]
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[[Category: Thrombin]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sat May 3 06:06:46 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Mar 30 23:11:35 2008''
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Revision as of 03:06, 3 May 2008

Image:1qbv.jpg

Template:STRUCTURE 1qbv

CRYSTAL STRUCTURE OF THROMBIN COMPLEXED WITH AN GUANIDINE-MIMETIC INHIBITOR


Overview

The structure of the noncovalent complex of human alpha-thrombin with a nonpeptide inhibitor containing a central phenyl scaffold, N-[2-[5-methyl-3-(2-chlorophenylsulfonyloxy)phenoxy]ethyl]-N- methyl-4 -aminopyridine (1), has been determined to 2.20 A resolution. In addition, the thrombin-bound structures of two distinct amino acid-based inhibitors (3 and 4) containing different aminopyridine-derived guanidine mimetics have been determined. Each compound occupies the same region of the active site and projects an aminopyridine, a central hydrophobic group, and an aryl group, into the S1, S2, and aryl subsites on thrombin. Nonpeptide 1 forms only one direct intermolecular hydrogen bond to the thrombin active site and forms no hydrogen bonds to ordered molecules of solvent. Close contacts are observed between main-chain carbonyl groups on thrombin and the edges of the central phenyl and aminopyridine rings and the sulfonyl group of 1 such that atoms carrying opposite partial charges are juxtaposed. Aminopyridine groups in 3 and 4 also form close contacts with the edges of carbonyl groups on thrombin and are flexibly accommodated in the S1 subsite. Superposition of the bound conformations of 1 and D-Phe-Pro-amidobutylguanidine (2) revealed that the central phenyl scaffold of 1 substitutes for the peptide main chain of 2.

About this Structure

1QBV is a Protein complex structure of sequences from Hirudinaria manillensis and Homo sapiens. Full crystallographic information is available from OCA.

Reference

Structural analysis of thrombin complexed with potent inhibitors incorporating a phenyl group as a peptide mimetic and aminopyridines as guanidine substitutes., Bone R, Lu T, Illig CR, Soll RM, Spurlino JC, J Med Chem. 1998 Jun 4;41(12):2068-75. PMID:9622548 Page seeded by OCA on Sat May 3 06:06:46 2008

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