Table 1.

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

LigandEvdw (kcal/mol)Eelect (kcal/mol)Etotal (kcal/mol)H-bond interactionsH-bond distance (Å)
17-AAG−36.6−25.0−61.6Asp79: carbamate NH22.03
Lys98: quinone C=O1.91
Phe124: amide (ansa) C=O2.43
HOH: carbamate C=O2.04
HOH: methoxy (ansa) OCH32.47
HOH: carbamate OCONH22.32
HOH: hydroxy (ansa) OH2.39
HOH: quinone C=O1.83
HOH: amide (ansa) NH1.89
17-AAGH2−39.1−29.2−68.2Asp40: hydroquinone O-H2.40
Asp79: carbamate NH22.00
Phe124: amide (ansa) C=O2.35
HOH: carbamate C=O2.05
HOH: carbamate NH22.25
HOH: methoxy (ansa) OCH32.30
HOH: carbamate OCONH22.50
HOH: hydroxy (ansa) OH2.38
HOH: hydroquinone O-H2.33
  • Abbreviations: Etotal, total interaction energy; Evdw, van der Waals; Eelect, electrostatic energy.