Protein
|
Binding free energy
|
---|
Proanthocyanidin
|
5-Fluorouracil
|
---|
∆G
aCoulomb
|
∆G
bvdw
|
∆G
csolLipo
|
∆G
dbind
|
∆G
aCoulomb
|
∆G
bvdw
|
∆G
csolLipo
|
∆G
dbind
|
---|
BCL-2
|
− 27.27
|
− 39.34
|
− 28.89
|
− 60.02
|
− 16.92
|
− 9.57
|
− 1.98
|
− 23.49
|
BCL-XL
|
− 30.80
|
− 35.47
|
− 30.26
|
− 52.51
|
− 5.58
|
− 39.14
|
− 51.04
|
− 77.35
|
CDK2
|
− 13.06
|
− 45.88
|
− 24.29
|
− 64.85
|
− 13.06
|
− 45.88
|
− 24.29
|
− 64.85
|
CDK4
|
− 32.14
|
− 24.90
|
− 37.40
|
− 62.71
|
− 6.4
|
− 19.22
|
− 3.45
|
− 15.66
|
- All the energy values in kilocalories per mole (kcal/mol)
- aContribution to the free energy of binding from the Coulomb energy
- bContribution to the free energy of binding from the van der Waals energy
- cContribution to the free energy of binding from the lipophilic energy
- dFree energy of binding