Figure 2: Crystal structures of Y132A hexamer in complex with reference compounds. | Scientific Reports

Figure 2: Crystal structures of Y132A hexamer in complex with reference compounds.

From: Heteroaryldihydropyrimidine (HAP) and Sulfamoylbenzamide (SBA) Inhibit Hepatitis B Virus Replication by Different Molecular Mechanisms

Figure 2

(a) Y132A-HAP_R01 structure represented in green ribbon is superimposed onto two types of hexamers from wild type (WT) capsid (1QGT). The hexamer around the quasi three-fold axis (chains ABCDBA) is shown in white ribbon. The hexamer around the three-fold axis (chains CDCDCD) is shown in grey ribbon. Six bound HAP_R01 molecules are shown as space-filling models (cyan for carbon atoms). The red circles highlight three compounds at the dimer-dimer interfaces. (b) Y132A-SBA_R01 structure represented in blue ribbon is superimposed onto two types of hexamers from 1QGT. White and grey ribbons are displayed as in (a). The carbon atoms of six bound SBA_R01 molecules are colored in pink. (c) The simulated annealing omit Fo-Fc map (blue mesh) of HAP_R01 (cyan stick) between the B-C interface is contoured at σ = 4 (d) The simulated annealing omit Fo-Fc map (blue mesh) of SBA_R01 (pink stick) between the B-C interface is contoured at σ = 6.

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