LpxC-3NZK


Information

Protein: Hydrolase from Yersinia enterocolitica serotype O:8 / biotype 1B (strain NCTC 13174 / 8081)
PDB ID: 3NZK
Substrate: X-glucosamine
Inhibitor: C90


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 -8.0 -3.0 -4.9 1.9 3.1
Iteration 1
2 Flexible residues
-7.7 -2.8 -5.2 2.4 2.5
Iteration 2
4 Flexible residues
-8.0 -3.4 -5.5 2.1 2.5
Iteration 3
6 Flexible residues
-8.1 -3.6 -5.7 2.1 2.4

ID Inhibitor Original plot Scaled plot Animation
EBound
[kcal/mol]
EMax
[kcal/mol]
ESurface
[kcal/mol]
Ea
[kcal/mol]
ΔEBS
[kcal/mol]
Static -7.7 -6.1 -6.1 0.0 1.6
Iteration 1
2 Flexible residues
-7.9 -6.0 -6.2 0.2 1.7
Iteration 2
4 Flexible residues
-7.6 -5.9 -5.9 0.0 1.7
Iteration 3
6 Flexible residues
-8.3 -5.7 -6.1 0.4 2.2


Description