CYP17A1-3RUK


Information

Protein: Oxidoreductase/Oxidoreductase inhibitor from Homo sapiens
PDB ID: 3RUK
Substrate: Progesterone
Inhibitor: Abiraterone


CaverDock results

ID Substrate Original plot Scaled plot Animation
EBound
[kcal/mol]
EMax
[kcal/mol]
ESurface
[kcal/mol]
Ea
[kcal/mol]
ΔEBS
[kcal/mol]
Static -11.2 28.5 0 28.5 11.2
Iteration 1
2 Flexible residues
-11.1 19.4 -1.9 21.3 9.2
Iteration 2
4 Flexible residues
-11.1 15.7 -2.4 18.1 8.7
Iteration 3
6 Flexible residues
-11.0 6.7 -2.8 9.5 8.2

ID Inhibitor Original plot Scaled plot Animation
EBound
[kcal/mol]
EMax
[kcal/mol]
ESurface
[kcal/mol]
Ea
[kcal/mol]
ΔEBS
[kcal/mol]
Static -12.5 24.7 0 24.7 12.5
Iteration 1
2 Flexible residues
-12.5 21.2 0 21.2 12.5
Iteration 2
4 Flexible residues
-12.6 21.1 0 21.1 12.6
Iteration 3
6 Flexible residues
-12.6 6.7 0 6.7 12.6


Description