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 (Δ𝐺bind = kcal/mol)	Prime_MMGBSA_; DG_bind_Coulomb	Prime_MMGBSA_; DG_bind_vdW
a ligand_2	3238.91	−4.697146797	3296.815925	−53.2086913	−13.86595	−24.491161
ligand_12	3247.308	−0.452434899	3296.815925	−49.05529941	−24.697604	−20.847304
ligand_6	3250.839	−4.53550489	3296.815925	−41.44154781	−19.49685	−18.635326
ligand_10	3248.786	−3.853684533	3296.815925	−44.17586451	4.556659	−22.396456
ligand_1	3245.459	−6.414397018	3296.815925	−44.94251808	−12.807315	−23.006476
ligand_8	3256.337	0.689291234	3296.815925	−41.16800522	−27.037333	−13.034676
ligand_5	3251.727	−0.257578354	3296.815925	−44.83122776	9.086197	−22.601608
ligand_3	3248.563	−2.083358001	3296.815925	−46.1690834	−13.054461	−19.804068
ligand_7	3252.905	−0.676562682	3296.815925	−43.23393085	−19.953135	−14.485878
ligand_14	3267.603	1.287304294	3296.815925	−30.49988376	−25.252316	−12.033459
ligand_15	3262.401	−2.120734728	3296.815925	−32.29445194	−31.278318	−11.048768
ligand_4	3247.298	−1.785731498	3296.815925	−47.73175335	−14.401013	−22.61031
ligand_13	3257.699	−7.07361709	3296.815925	−32.0429963	−21.157356	−11.547959
ligand_11	3250.628	−3.151238323	3296.815925	−43.03688574	5.37957	−22.90309
ligand_9	3248.916	−4.634402555	3296.815925	−43.26568145	7.795841	−22.957128
ligand_16	3262.095	−4.442765243	3296.815925	−30.27776049	−17.42324	−14.158943

aMost stable conformer.