5ETX

Crystal structure of HCV NS3/4A protease A156T variant in complex with 5172-Linear (MK-5172 linear analogue)

Summary for 5ETX

Entry DOI	10.2210/pdb5etx/pdb
Related	3SUD 3SUE 3SUG 5EPN 5EPY 5EQQ 5EQR 5EQS 5ESB
Descriptor	NS3 protease, ZINC ION, ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(1~{R},2~{R})-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxy-quinoxalin-2-yl)oxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate, ... (5 entities in total)
Functional Keywords	macrocyclization, mk-5172 analogue, grazoprevir, hcv protease inhibitor resistance, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological source	Hepatitis C virus
Total number of polymer chains	4
Total formula weight	85862.02
Authors	Soumana, D.,Yilmaz, N.K.,Ali, A.,Prachanronarong, K.L.,Aydin, C.,Schiffer, C.A. (deposition date: 2015-11-18, release date: 2016-01-13, Last modification date: 2023-09-27)
Primary citation	Soumana, D.I.,Kurt Yilmaz, N.,Prachanronarong, K.L.,Aydin, C.,Ali, A.,Schiffer, C.A. Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172. Acs Chem.Biol., 11:900-909, 2016 Cited by PubMed: 26682473 DOI: 10.1021/acschembio.5b00647 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.35 Å)

Structure validation