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Table 5 Binding free energies of WT EGFR-drug complex and several common mutation-drug complexes

From: EGFR Mutant Structural Database: computationally predicted 3D structures and the corresponding binding free energies with gefitinib and erlotinib

EGFR

Binding free energy with gefitinib (kcal/mol)

Binding free energy with erlotinib (kcal/mol)

Total

SD

SEM

Total

SD

SEM

WT

−43.8839

2.7576

0.1950

−41.2009

3.0544

0.2160

L858R

−46.0101

2.7728

0.1961

−45.1344

2.6856

0.1899

delE746_A750

−35.2995

2.9642

0.2096

−44.6007

3.3339

0.2357

delL747_P753insS

−28.5837

3.6056

0.2550

−38.1157

3.0238

0.2138

delE746_S752insV

−42.7755

3.1422

0.2222

−33.2645

2.9925

0.2116

G719S

−35.4427

2.7781

0.1964

−43.4964

3.3155

0.2344