Table 4 Energy Changes Calculated by ENCoM and FoldX4 (∆∆G Expressed in kcal/mol).

From: Structural Implications of Mutations Conferring Rifampin Resistance in Mycobacterium leprae

PDB/Energy Characteristic*

D441Y

D441V

S437L

H476R

Total Energy

2.0281

1.2158

1.8890

2.1128

Backbone Hbond

−0.1296

−0.2289

0.2056

−0.6232

Sidechain Hbond

1.8841

1.7381

0.4473

1.9277

van der Waals

−0.8316

−0.1233

−1.7983

0.2350

Electrostatics

0.4630

0.8407

0.02593

−2.2988

Solvation Polar

−0.6892

−0.8747

0.7040

0.7178

Solvation Hydrophobic

−1.3490

−0.5395

−3.9192

0.7932

van der Waals Clashes

1.6205

−0.3424

5.1669

0.0401

Entropy Sidechain

0.1666

0.0596

0.6761

1.1173

Entropy Mainchain

0.8137

0.7074

0.1137

0.2425

Torsional Clash

0.0549

−0.0349

0.2669

0.0381

Backbone Clash

−0.1666

0.0035

0.3899

0.0677

Helix Dipole

0.0158

0.0028

0.0000

0.0361

Energy Ionisation

0.0091

0.01098

−0.0000

−0.1129

  1. *The final energy change is calculated as the sum of the predictions by ENCoM and FoldX4 and a ∆∆G of >0.5 kcal/mol is considered as a destabilizing mutation.
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