2cn0

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spinqualitylabelsall models 2cn0, resolution 1.30Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image

COMPLEX OF RECOMBINANT HUMAN THROMBIN WITH A DESIGNED INHIBITOR

Overview

In the completion of our fluorine scan of tricyclic inhibitors to map the, fluorophilicity/fluorophobicity of the thrombin active site, a series of, 11 new ligands featuring alkyl, alkenyl, and fluoroalkyl groups was, prepared to explore fluorine effects on binding into the hydrophobic, proximal (P) pocket, lined by Tyr 60A and Trp 60D, His 57, and Leu 99. The, synthesis of the tricyclic scaffolds was based on the 1,3-dipolar, cycloaddition of azomethine ylides, derived from L-proline and, 4-bromobenzaldehyde, with N-(4-fluorobenzyl)maleimide. Introduction of, alkyl, alkenyl, and partially fluorinated alkyl residues was achieved upon, substitution of a sulfonyl group by mixed Mg/Zn organometallics followed, by oxidation/deoxyfluorination, as well as, oxidation/reduction/deoxyfluorination ... [(full description)]

About this Structure

2CN0 is a [Protein complex] structure of sequences from [Homo sapiens] with NA, CA, F25 and SIN as [ligands]. Active as [Thrombin], with EC number [3.4.21.5]. Structure known Active Site: AC1. Full crystallographic information is available from [OCA].

Reference

Mapping the fluorophilicity of a hydrophobic pocket: synthesis and biological evaluation of tricyclic thrombin inhibitors directing fluorinated alkyl groups into the p pocket., Hoffmann-Roder A, Schweizer E, Egger J, Seiler P, Obst-Sander U, Wagner B, Kansy M, Banner DW, Diederich F, ChemMedChem. 2006 Nov;1(11):1205-15. PMID:17001711

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