5WKJ

2.05 A resolution structure of MERS 3CL protease in complex with inhibitor GC376

Summary for 5WKJ

• Entry DOI: 10.2210/pdb5wkj/pdb
• Descriptor: Orf1a protein, CALCIUM ION, (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, ... (5 entities in total)
• Functional Keywords: protease, protease inhhibitors, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Middle East respiratory syndrome-related coronavirus
• Total number of polymer chains: 1
• Total formula weight: 35365.50

Authors

Lovell, S.,Battaile, K.P.,Mehzabeen, N.,Kankanamalage, A.C.G.,Kim, Y.,Rathnayake, A.D.,Chang, K.O.,Groutas, W.C. (deposition date: 2017-07-25, release date: 2018-04-04, Last modification date: 2023-10-04)

• Primary citation: Galasiti Kankanamalage, A.C.,Kim, Y.,Damalanka, V.C.,Rathnayake, A.D.,Fehr, A.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Lushington, G.H.,Perlman, S.,Chang, K.O.,Groutas, W.C.; Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.; Eur J Med Chem, 150:334-346, 2018; PubMed: 29544147; DOI: 10.1016/j.ejmech.2018.03.004

Experimental method

X-RAY DIFFRACTION (2.05 Å)