7L7O

Crystal structure of HCV NS3/4A D168A protease in complex with NR04-49

Summary for 7L7O

Entry DOI	10.2210/pdb7l7o/pdb
Descriptor	NS3/4A protease, ZINC ION, (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, ... (6 entities in total)
Functional Keywords	ns3/4a protease, hepatitis c virus, drug resistance, protease inhibitor, hydrolase-hydrolase inhibitor complex, hydrolase, hydrolase-inhibitor complex, hydrolase/inhibitor
Biological source	Hepacivirus C
Total number of polymer chains	1
Total formula weight	22460.70
Authors	Zephyr, J.,Schiffer, C.A. (deposition date: 2020-12-29, release date: 2021-09-01, Last modification date: 2023-10-18)
Primary citation	Nageswara Rao, D.,Zephyr, J.,Henes, M.,Chan, E.T.,Matthew, A.N.,Hedger, A.K.,Conway, H.L.,Saeed, M.,Newton, A.,Petropoulos, C.J.,Huang, W.,Kurt Yilmaz, N.,Schiffer, C.A.,Ali, A. Discovery of Quinoxaline-Based P1-P3 Macrocyclic NS3/4A Protease Inhibitors with Potent Activity against Drug-Resistant Hepatitis C Virus Variants. J.Med.Chem., 64:11972-11989, 2021 Cited by PubMed: 34405680 DOI: 10.1021/acs.jmedchem.1c00554 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.72 Å)

Structure validation