9C9V

HBV capsid with compound 3i

This is a non-PDB format compatible entry.

Summary for 9C9V

• Entry DOI: 10.2210/pdb9c9v/pdb
• Descriptor: Capsid protein, N'-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-N-[(1R)-1-(1-oxo-1,2-dihydroisoquinolin-4-yl)ethyl]urea (2 entities in total)
• Functional Keywords: hbv capsid, assembly modulators, viral protein
• Biological source: Hepatitis B virus
• Total number of polymer chains: 6
• Total formula weight: 115838.39

Authors

Olland, A.M.,Suto, R.K.,Fontano, E.,Colussi, T. (deposition date: 2024-06-16, release date: 2024-09-25, Last modification date: 2024-10-02)

• Primary citation: Cole, A.G.,Kultgen, S.G.,Mani, N.,Fan, K.Y.,Ardzinski, A.,Stever, K.,Dorsey, B.D.,Mesaros, E.F.,Thi, E.P.,Graves, I.,Tang, S.,Harasym, T.O.,Lee, A.C.H.,Olland, A.,Suto, R.K.,Sofia, M.J.; Rational Design, Synthesis, and Structure-Activity Relationship of a Novel Isoquinolinone-Based Series of HBV Capsid Assembly Modulators Leading to the Identification of Clinical Candidate AB-836.; J.Med.Chem., 67:16773-16795, 2024; PubMed: 39231272; DOI: 10.1021/acs.jmedchem.4c01568

Experimental method

X-RAY DIFFRACTION (2.63 Å)