Fig. 4: Structural and functional studies on Pgp3 in complex with BMK-S301 and its derivatives.
From: Structure-based inhibitor design for reshaping bacterial morphology
a Chemical structures of BMK-S301 and its derivatives (BMK-S302 and -S303). Green, purple and cyan circles indicate the Y-Y binding motif, Zn binding motif and linker motif, respectively. b Detailed interaction of Pgp3 H247A active sites bound with BMK-S301 (cyan). Key interaction residues in Pgp3 are colored with light blue, whereas Zn2+ ion is represented by slate gray sphere. Tetrahedral coordination of Zn2+ and hydrogen bonds are represented by black dashed lines. c The ITC fitting results of Pgp3 with BMK-S301. The thermodynamic data were collected from titration of inhibitor into Pgp3, and the parameters were calculated by fitting to a single-binding model. d IC50 fitting curves for BMK-S301. The data are presented as means ± S.E.M. (n = 3). e IC50 and KD value comparisons for BMK-S301 derivatives. The data are presented as means ± S.E.M. (n = 3).
