Free energies for SAHA−residues and SAHA-Zn²⁺ (kcal/mol)

Free energies for Zn²⁺-coordinated residues (kcal/mol)

Total free energies (kcal/mol)

Monomer

Leu

21

Ile

100

His

142

His

143

Phe

152

Phe

208

Tyr

312

Phe 341

Zn²⁺

Asp

180

His

182

Asp

268

B

−2.54

−2.08*

3.27

−4.18

−3.96

13.84

2.80

−2.81*

−114.90

−132.94

−165.90

−146.29

−555.69

C

−1.94

−4.56

1.77

−2.73

−5.87

−9.60

1.26

−3.55

−125.75

−131.33

−169.80

−146.19

−598.29

A

−3.41

−5.11

3.39

−9.42

−5.80

−9.18

2.38

−3.29

−161.68

−133.53

−168.12

−131.74

−625.51

D

−3.04

1.99

8.97

−5.06

−6.16

−8.81

−0.32

−2.78

−187.35

−131.14

−169.27

−145.19

−648.16