PDBsum entry 2z9j

Hydrolase

PDB id: 2z9j

Contents

Protein chains

302 a.a.

Ligands

DMS ×4

DTZ ×2

Waters ×732

References listed in PDB file

Key reference

• Title: Structural basis of mercury- And zinc-Conjugated complexes as sars-Cov 3c-Like protease inhibitors.
• Authors: C.C.Lee, C.J.Kuo, M.F.Hsu, P.H.Liang, J.M.Fang, J.J.Shie, A.H.Wang.
• Ref.: Febs Lett, 2007, 581, 5454-5458.
• PubMed id: 17981158

Abstract

Five active metal-conjugated inhibitors (PMA, TDT, EPDTC, JMF1586 and JMF1600) bound with the 3C-like protease of severe acute respiratory syndrome (SARS)-associated coronavirus were analyzed crystallographically. The complex structures reveal two major inhibition modes: Hg(2+)-PMA is coordinated to C(44), M(49) and Y(54) with a square planar geometry at the S3 pocket, whereas each Zn(2+) of the four zinc-inhibitors is tetrahedrally coordinated to the H(41)-C(145) catalytic dyad. For anti-SARS drug design, this Zn(2+)-centered coordination pattern would serve as a starting platform for inhibitor optimization.