Table 2.

Total interaction energy, van der Waals, electrostatic energy, and hydrogen bonding interactions between human Hsp90 and 17-AAG/17-AAGH2

LigandEvdw (kcal/mol)Eelect (kcal/mol)Etotal (kcal/mol)H-bond interactionsH-bond distance (Å)
17-AAG−23.5−4.6−28.1Lys58: hydroxy (ansa) O-H1.69
Asp93: carbamate NH22.06
Lys112: quinone C=O1.84
Phe138: amide (ansa) C=O2.08
HOH: carbamate NH22.32
HOH: quinone C=O2.10
HOH: carbamate C=O2.11
HOH: methoxy (ansa) OCH32.37
17-AAGH2−22.3−15.2−37.5Asp54: hydroquinone O-H1.96
Asp54: amine NH2.27
Lys58: hydroxy (ansa) O-H1.72
Lys58: amine NH2.44
Asp93: carbamate NH22.04
Lys112: hydroquinone O-H1.90
Phe138: amide (ansa) C=O2.00
HOH: carbamate NH22.27
HOH: carbamate C=O2.05
HOH: carbamate OCONH22.47
HOH: methoxy (ansa) OCH32.32