AchE-2XI4


Information

Protein: Hydrolase from Tetronarce californica
PDB ID: 2XI4
Substrate: Acetylchoine
Inhibitor: Aflatoxin_B1


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 -4.1 -2.9 -3.3 0.4 0.8
Iteration 1
2 Flexible residues
-4.1 -3.3 -3.4 0.1 0.7
Iteration 2
4 Flexible residues
-4.1 -3.2 -3.2 0.0 0.9
Iteration 3
6 Flexible residues
-4.2 -2.9 -3.2 0.3 1.0

ID Inhibitor Original plot Scaled plot Animation
EBound
[kcal/mol]
EMax
[kcal/mol]
ESurface
[kcal/mol]
Ea
[kcal/mol]
ΔEBS
[kcal/mol]
Static -7.5 -4.6 -8.0 3.4 0.5
Iteration 1
2 Flexible residues
-9.3 -7.8 -8.3 0.5 1.0
Iteration 2
4 Flexible residues
-10.7 -8.0 -8.0 0.0 2.7
Iteration 3
6 Flexible residues
-10.6 -8.1 -8.2 0.1 2.4


Description