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5WKM

2.25 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 21

Summary for 5WKM
Entry DOI10.2210/pdb5wkm/pdb
DescriptorOrf1a protein, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, ... (4 entities in total)
Functional Keywordsprotease, protease inhhibitors, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceMiddle East respiratory syndrome-related coronavirus
Total number of polymer chains1
Total formula weight35527.70
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 citationGalasiti 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
Cited by
PubMed: 29544147
DOI: 10.1016/j.ejmech.2018.03.004
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.25 Å)
Structure validation

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