1v79
From Proteopedia
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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 with ZN and FR7 as ligands. Active as Adenosine deaminase, with EC number 3.5.4.4 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 Wed Nov 21 04:29:29 2007
Categories: Adenosine deaminase | Bos taurus | Single protein | Kinoshita, T. | FR7 | ZN | Beta barrel | Zinc
