Inhibition of Mycobacterium-RmlA by Molecular Modeling, Dynamics Simulation, and Docking
Table 3
Main chain and side chain values for Mtb-RmlA obtained from Procheck.
Stereochemical parameter
Number of data points
Parameter value
Typical value
Band width
Number of band widths from mean
Main chain stereochemistry
% of tag residues
241
95.4
83.8
10.0
1.2
Omega angle SD
286
3.6
6.0
3.0
−0.8
Bad contacts/100 residues
3
1.0
4.2
10.0
−0.3
Zeta angle SD
255
1.4
3.1
1.6
−1.1
H-bond energy SD
184
0.7
0.8
0.2
−0.4
Overall -factor
288
0.0
−0.4
0.3
1.3
Side chain stereochemistry
Chi-1 gauche minus st dev
29
7.3
18.1
6.5
−1.7
Chi-1 trans st dev
78
8.4
19.0
5.3
−2.0
Chi-1 gauche plus st dev
108
6.9
17.5
4.9
−2.2
Chi-1 pooled st dev
215
7.7
18.2
4.8
−2.2
Chi-2 trans st dev
63
8.3
20.4
5.0
−2.4
The parameter value in table represents observed value for Mtb-RmlA compared with typical value obtained for well-refined structure at same resolution.
