The predicted binding mode of Jac-A in the binding site of Bcl-x
(PDB code 2YXJ). (A) The binding site and orientation of Jac-A in the hydrophobic groove of Bcl-xL. Jac-A occupies three key sub-pockets (P2, P4, and P5) which play an important role in binding with pro-death BH3-only proteins and ligands. The protein is rendered in green, while the compound is rendered in purple. The P2, P4, and P5 binding pockets are labelled with dash circles. (B) The interaction model between Jac-A with Bcl-xL. Jac-A can form three hydrogen bonds with the polar atoms of residues Gly-138, Tyr-101, and Glu-129. Bcl-xL is rendered as a cartoon, while the residues in contact with the ligand and compound are rendered as sticks. The residues are rendered in green, and the compound is coloured in purple. The hydrogen bonds are represented by dotted black lines.