|
Figure 4.
Figure 4. (a) A representation of the proposed IPM and
NAD^+ binding sites in Mtb-IPMDH. (b) A representation of the
proposed O-isobutenyl oxalylhydroxamate (O-ibOHA) binding site.
All amino acid residues contacting either of the three
substances at a distance of less than 4.5 Å are shown. The
program GOLD was used for the docking experiments.22 The
starting coordinates for IPM and the inhibitor O-ibOHA were
generated by superimposing the IPM complex of IPMDH of T.
ferrooxidans (PDB entry 1A0510) onto the AB dimer of Mtb-IPMDH.
The coordinates of the C3 atom of IPM were defined as the centre
of the search sphere. The search was then carried out within a
radius of 10 Å, using the default settings of GOLD,
including cavity detection and a limit of 50 different dockings.
|
