1. Complex crystal structures of oxaborole and diazaborine inhibitors with M. tuberculosis InhA.
Complex crystal structures of oxaborole and diazaborine inhibitors with M. tuberculosis InhA. (A) AN2918 (yellow) forms a ternary complex with NAD+ (cyan) and InhA (blue). Enzyme residues at the bottom of the deep pocket are disordered. (B) AN3438 (gray) forms a ternary complex with NAD+ (cyan) and InhA (blue), and a relayed hydrogen-bonding network between the oxime and Glu219 and Arg195 is highlighted. (C) AN12855 (green) forms a binary complex with InhA (blue) occupying both the NAD+ and the deep substrate pocket. For all images, hydrogen bonds formed between the inhibitors and InhA are highlighted in yellow dash lines. Enzyme residues involved in hydrogen bonds are shown in blue sticks and other key binding residues in blue lines.
Yi Xia et al. LSA 2018;1:e
© 2018 Xia et al.