Journal of Chemistry / 2013 / Article / Tab 1

Research Article

Docking Studies of Binding of Ethambutol to the C-Terminal Domain of the Arabinosyltransferase from Mycobacterium tuberculosis

Table 1

Free energy of binding of various conformers of Ethambutol with the receptor (arabinosyltransferase) (PDB ID: 3PTY)].

Conformers of
Ethambutol
Prime_MMGBSA_
Complex_Energy
Prime_MMGBSA_
Ligand_Energy
Prime_MMGBSA_
Receptor_Energy
Prime_MMGBSA_
DG_bind (  = kcal/mol)
Prime_MMGBSA_
DG_bind_Coulomb
Prime_MMGBSA_
DG_bind_vdW

ligand_23238.91−4.6971467973296.815925−53.2086913−13.86595−24.491161
ligand_123247.308−0.4524348993296.815925−49.05529941−24.697604−20.847304
ligand_63250.839−4.535504893296.815925−41.44154781−19.49685−18.635326
ligand_103248.786−3.8536845333296.815925−44.175864514.556659−22.396456
ligand_13245.459−6.4143970183296.815925−44.94251808−12.807315−23.006476
ligand_83256.3370.6892912343296.815925−41.16800522−27.037333−13.034676
ligand_53251.727−0.2575783543296.815925−44.831227769.086197−22.601608
ligand_33248.563−2.0833580013296.815925−46.1690834−13.054461−19.804068
ligand_73252.905−0.6765626823296.815925−43.23393085−19.953135−14.485878
ligand_143267.6031.2873042943296.815925−30.49988376−25.252316−12.033459
ligand_153262.401−2.1207347283296.815925−32.29445194−31.278318−11.048768
ligand_43247.298−1.7857314983296.815925−47.73175335−14.401013−22.61031
ligand_133257.699−7.073617093296.815925−32.0429963−21.157356−11.547959
ligand_113250.628−3.1512383233296.815925−43.036885745.37957−22.90309
ligand_93248.916−4.6344025553296.815925−43.265681457.795841−22.957128
ligand_163262.095−4.4427652433296.815925−30.27776049−17.42324−14.158943

Most stable conformer.