2Z94

Complex structure of SARS-CoV 3C-like protease with TDT

Summary for 2Z94

• Entry DOI: 10.2210/pdb2z94/pdb
• Descriptor: Replicase polyprotein 1ab, ZINC ION, 4-methylbenzene-1,2-dithiol, ... (4 entities in total)
• Functional Keywords: complex, hydrolase
• Biological source: SARS coronavirus
• Cellular location: Non-structural protein 3: Host membrane; Multi-pass membrane protein (Potential). Non-structural protein 4: Host membrane; Multi-pass membrane protein (Potential). Non-structural protein 6: Host membrane; Multi-pass membrane protein (Potential). Non-structural protein 7: Host cytoplasm, host perinuclear region (By similarity). Non-structural protein 8: Host cytoplasm, host perinuclear region (By similarity). Non-structural protein 9: Host cytoplasm, host perinuclear region (By similarity). Non-structural protein 10: Host cytoplasm, host perinuclear region (By similarity). Helicase: Host endoplasmic reticulum-Golgi intermediate compartment (Potential). Uridylate-specific endoribonuclease: Host cytoplasm, host perinuclear region (By similarity): P59641
• Total number of polymer chains: 1
• Total formula weight: 34098.31

Authors

Lee, C.C.,Wang, A.H. (deposition date: 2007-09-17, release date: 2007-12-25, Last modification date: 2023-11-01)

Primary citation

Lee, C.C.,Kuo, C.J.,Hsu, M.F.,Liang, P.H.,Fang, J.M.,Shie, J.J.,Wang, A.H.
Structural basis of mercury- and zinc-conjugated complexes as SARS-CoV 3C-like protease inhibitors
Febs Lett., 581:5454-5458, 2007

PubMed 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.

PubMed: 17981158
DOI: 10.1016/j.febslet.2007.10.048

Experimental method

X-RAY DIFFRACTION (1.78 Å)