Table 4.

Predicted stability and affinity change for clinically identified mutations in chain C (beta subunit) of RNAP in rifampin-resistant M. leprae strains.

Mutations in beta subunit of RNAP	mCSM (ΔΔG in kcal/mol)	mCSM-lig (log change)	mCSM-NA (ΔΔG in kcal/mol)	mCSM-ppi (ΔΔG in kcal/mol)	DynaMut (ΔΔG in kcal/mol)	Overall Impact	Reference
A411T	−0.66	NA	3.68	−0.29	0.06	Moderate Impact	[50]
V424G	−1.48	NA	0.03	−0.50	−0.54	High Impact	[51]
G432S	−0.56	−0.83	3.68	0.48	1.17	Moderate Impact	[50]
T433I	−0.24	−0.57	−3.56	0.11	2.06	Moderate Impact	[50]
L436P	−1.19	−0.74	0.04	−0.70	−2.07	High Impact	[50]
Q438V	0.05	−0.94	−1.61	−0.21	1.4	Moderate Impact	[50]
D441V	1.67	−0.20	0.34	0.17	2.82	Moderate Impact	[50]
D441Y	0.17	−0.14	5.99	−0.26	1.12	Moderate Impact	[50]
D441N	−0.06	−0.10	2.00	−0.43	0.71	High Impact	[50]
Q442H	0.58	−0.12	1.77	0.36	3.44	Moderate Impact	[52]
N443S	0.18	0.06	2.13	−0.11	0.42	Moderate Impact	[53]
P445G	−2.16	0	0.03	−0.49	0.92	High Impact	[53]
P445A	−1.77	0	0.03	−0.49	2.01	Moderate Impact	[53]
L446V	−1.71	0	0.04	−0.81	−5.29	Moderate Impact	[53]
H451Y	−0.10	−0.09	2.31	−0.34	2.17	Moderate Impact	[50]
H451D	−1.73	−0.75	−3.63	−0.39	−3.03	High Impact	[50]
K452M	−0.28	−0.08	−2.93	−0.40	1.51	Moderate Impact	[53]
R453F	−1.90	−0.18	3.36	−0.32	−1.28	High Impact	[53]
S456L	−0.19	−0.30	−3.55	−0.07	3.12	Moderate Impact	[50]
S456M	−0.15	−0.36	−3.56	0.068	2.36	Moderate Impact	[50]
S456F	−0.83	−0.27	2.08	−0.29	6.85	Moderate Impact	[50]
S456W	−0.81	−0.45	4.92	−0.54	4.99	Moderate Impact	[50]
L458V	−1.11	−1.26	0.04	−0.32	−1.09	High Impact	[50]
G459A	−0.47	−0.71	0.06	−0.44	0.68	Moderate Impact	[53]
G461A	−0.28	NA	−0.04	0.39	−3.21	High Impact	[53]
S464W	−0.73	−0.63	4.53	−0.31	2.47	Moderate Impact	[53]
E466Q	0.44	−0.56	1.51	−1.04	−0.77	High Impact	[53]
G469L	−0.43	NA	−0.12	−0.91	−0.15	High Impact	[53]
G469P	−0.43	NA	−0.13	−0.84	−0.47	Moderate Impact	[53]
L470I	−0.71	NA	0.09	−0.19	0.66	Moderate Impact	[53]
E471K	0.31	NA	3.52	−0.15	−0.50	High Impact	[53]
R473G	−1.81	NA	−2.20	−0.51	−1.59	High Impact	[53]
V475M	−0.70	NA	0.04	−3.30	0.40	High Impact	[53]
H479N	−2.01	NA	−1.67	−1.37	−3.69	High Impact	[53]
G481R	−1.31	NA	2.40	−2.31	−1.44	High Impact	[53]
E487K	0.61	−0.22	3.32	−0.30	0.40	High Impact	[53]
P489L	−0.81	−0.25	−0.28	−0.95	1.23	High Impact	[53]
E490Q	−0.21	−0.58	1.85	−0.75	−1.14	High Impact	[53]
R505W	−0.25	NA	6.20	−0.56	2.47	Moderate Impact	[50]

*NA = Not applicable.