1tx8

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Image:1tx8.gif


PDB ID 1tx8

Drag the structure with the mouse to rotate
, resolution 1.7Å
Ligands: and
Activity: Trypsin, with EC number 3.4.21.4
Coordinates: save as pdb, mmCIF, xml



Bovine Trypsin complexed with AMSO


Overview

We have designed, synthesized, and evaluated the factor Xa inhibitory activities of p-amidinophenyl-sulfones, amines, and alcohols intended to take advantage of the polarity and hydrogen-bonding potential of the oxyanion hole region of the S1 specificity pocket. We demonstrate that placement of an anionic group within the oxyanion hole region of the catalytic site substantially enhances activity, with small flexible groups favored over bulkier ones. Ab initio pKa calculations suggest that the hydroxyl substituent frequently used for benzamidine moieties may be ionized to form an anionic group, consistent with the general trend. One nonamidine based substituent also shows promising activity.

About this Structure

1TX8 is a Single protein structure of sequence from Bos taurus. Full crystallographic information is available from OCA.

Reference

Design, synthesis, and evaluation of oxyanion-hole selective inhibitor substituents for the S1 subsite of factor Xa., Rumthao S, Lee O, Sheng Q, Fu W, Mulhearn DC, Crich D, Mesecar AD, Johnson ME, Bioorg Med Chem Lett. 2004 Oct 18;14(20):5165-70. PMID:15380220

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