1tx8

From Proteopedia

Bovine Trypsin complexed with AMSO

PDB ID 1tx8

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Structural highlights

1tx8 is a 1 chain structure with sequence from Bos taurus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:	X-ray diffraction, Resolution 1.7Å
Ligands:	,
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

TRY1_BOVIN

Evolutionary Conservation

Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf.

Publication Abstract from PubMed

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.

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^[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

References

↑ Rumthao S, Lee O, Sheng Q, Fu W, Mulhearn DC, Crich D, Mesecar AD, Johnson ME. Design, synthesis, and evaluation of oxyanion-hole selective inhibitor substituents for the S1 subsite of factor Xa. Bioorg Med Chem Lett. 2004 Oct 18;14(20):5165-70. PMID:15380220 doi:10.1016/j.bmcl.2004.07.054