3IE3

structural basis for the binding of the anti-cancer compound 6-(7- nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (nbdhex) to human glutathione s-transferases

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 132
  • Norm. En. per Res.: -3.4995
• Hub Node: A(1)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-32.9676	-72.9498	-356.021	-461.9384	132	10	4	13694	4	48	37

Interface residues

• A-B: ALA45A, ALA45B, ALA86A, ALA86B, ALA87A, ALA87B, ARG13A, ARG13B, ARG70A, ARG70B, ARG74A, ARG74B, ASN66A, ASN66B, ASN93A, ASN93B, ASP57A, ASP57B, ASP59A, ASP59B, ASP82A, ASP82B, ASP90A, ASP90B, ASP94A, ASP94B, ASP98A, ASP98B, CYS101A, CYS101B, CYS47A, CYS47B, GLN125A, GLN125B, GLN135A, GLN135B, GLN51A, GLN51B, GLN64A, GLN64B, GLN83A, GLN83B, GLN84A, GLN84B, GLU130A, GLU130B, GLU85A, GLU85B, GLU97A, GLU97B, GLY124A, GLY124B, GLY50A, GLY50B, GLY73A, GLY73B, GLY77A, GLY77B, GLY95A, GLY95B, HIS71A, HIS71B, ILE143A, ILE143B, ILE68A, ILE68B, LEU126A, LEU126B, LEU132A, LEU132B, LEU133A, LEU133B, LEU155A, LEU155B, LEU48A, LEU48B, LEU60A, LEU60B, LEU62A, LEU62B, LEU69A, LEU69B, LEU72A, LEU72B, LEU76A, LEU76B, LEU78A, LEU78B, LEU88A, LEU88B, LEU99A, LEU99B, LYS102A, LYS102B, LYS127A, LYS127B, LYS44A, LYS44B, MET91A, MET91B, PHE129A, PHE129B, PHE150A, PHE150B, PHE55A, PHE55B, PRO128A, PRO128B, SER46A, SER46B, SER65A, SER65B, THR131A, THR131B, THR61A, THR61B, THR67A, THR67B, THR75A, THR75B, TYR49A, TYR49B, TYR63A, TYR63B, TYR79A, TYR79B, VAL89A, VAL89B, VAL92A, VAL92B, VAL96A, VAL96B