Inhibition of Mycobacterium-RmlA by Molecular Modeling, Dynamics Simulation, and Docking

Table 2

Procheck values for the predicted Mtb-RmlA model and the template structures.

Ramachandran plot statistics	1H5T (Achain)	1H5S (Dchain)	1H5R (Bchain)	1IIM (A hain)	Mtb-RmlA
% amino acids in most favored regions	91.5%	89.9%	93.5%	92.3%	95.4%
% amino acids in additional allowed regions	8.1%	9.7%	6.1%	7.3%	4.2%
% amino acids in generously allowed regions	0.0%.	0.0%	0.0%	0.0%	0.0%
% amino acids in disallowed regions	0.4%	0.4%	0.4%	0.4%	0.4%
ProsA -score	−9.11	−9.15	−8.63	−8.93	−7.11
RMS -score
Bond angles	0.934	0.890	0.894	0.709	1.185
Bond lengths	0.775	0.751	0.690	0.369	0.910
Errat score	94.286	95	98.925	98.571	92.143