1v79

From Proteopedia

proteopedia linkproteopedia link

spinqualitylabelsall models PDB ID 1v79 Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image
, resolution 2.5Å
Ligands:	and
Activity:	Adenosine deaminase, with EC number 3.5.4.4
Coordinates:	save as pdb, mmCIF, xml

Crystal structures of adenosine deaminase complexed with potent inhibitors

Overview

We disclose optimization efforts based on the novel non-nucleoside adenosine deaminase (ADA) inhibitor, 4 (K(i) = 680 nM). Structure-based drug design utilizing the crystal structure of the 4/ADA complex led to discovery of 5 (K(i) = 11 nM, BA = 30% in rats). Furthermore, from metabolic considerations, we discovered two inhibitors with improved oral bioavailability [6 (K(i) = 13 nM, BA = 44%) and 7 (K(i) = 9.8 nM, BA = 42%)]. 6 demonstrated in vivo efficacy in models of inflammation and lymphoma.

About this Structure

1V79 is a Single protein structure of sequence from Bos taurus. Full crystallographic information is available from OCA.

Reference

Structure-based design and synthesis of non-nucleoside, potent, and orally bioavailable adenosine deaminase inhibitors., Terasaka T, Okumura H, Tsuji K, Kato T, Nakanishi I, Kinoshita T, Kato Y, Kuno M, Seki N, Naoe Y, Inoue T, Tanaka K, Nakamura K, J Med Chem. 2004 May 20;47(11):2728-31. PMID:15139750

Page seeded by OCA on Thu Mar 20 14:41:42 2008