7OC2

Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2295

Summary for 7OC2

Entry DOI	10.2210/pdb7oc2/pdb
Descriptor	Serine protease subunit NS2B, Serine protease NS3, Cyclic 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-PHENYL-OXYMETHYL]-BENZENE-(7-3)-7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE-(7-19)-N-ACETYL-L-CYSTEINE-(8-25)-[3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID-()-(6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID), ... (4 entities in total)
Functional Keywords	flavivirin, serine protease, viral protein, ns2b-ns3, zika virus
Biological source	Zika virus (ZIKV) More
Total number of polymer chains	3
Total formula weight	25609.90
Authors	Huber, S.,Heine, A.,Steinmetzer, T. (deposition date: 2021-04-25, release date: 2022-04-06, Last modification date: 2024-01-31)
Primary citation	Huber, S.,Braun, N.J.,Schmacke, L.C.,Quek, J.P.,Murra, R.,Bender, D.,Hildt, E.,Luo, D.,Heine, A.,Steinmetzer, T. Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors. J.Med.Chem., 65:6555-6572, 2022 Cited by PubMed: 35475620 DOI: 10.1021/acs.jmedchem.1c01860 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.5 Å)

Structure validation