3U6A

rational design and synthesis of aminopiperazinones as beta secretase (bace) inhibitors

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 71
  • Norm. En. per Res.: -2.3978
• 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-C	-16.3993	15.7235	-169.57	-170.2458	71	3	1	6537	0	19	15
B-C	-15.8114	32.6834	-162.257	-145.385	69	3	1	6257	0	18	17

Interface residues

• A-C: ALA-4C, ALA355C, ALA358C, ALA97A, ARG61A, ARG64A, ARG7C, ARG96A, ASN5C, ASN92C, ASN98A, ASP130A, ASP131A, ASP138A, ASP180C, ASP4C, ASP62A, ASP83A, CYS155C, CYS359C, GLN143A, GLN153C, GLU134A, GLU1C, GLY-3C, GLY171C, GLY172C, GLY186C, GLY81A, GLY90C, HIS145A, HIS181C, HIS89C, ILE175C, ILE179C, ILE99A, LEU133A, LEU140A, LEU183C, LEU188C, LEU63A, LEU6C, LEU80A, LEU84A, LYS142A, LYS65A, MET2C, PHE-1C, PHE136A, PRO135A, PRO88C, PRO91C, SER-2C, SER132A, SER139A, SER173C, SER182C, SER187C, SER357C, THR144A, THR185C, THR59A, THR82A, TYR184C, TYR342C, TYR60A, VAL0C, VAL141A, VAL356C, VAL3C, VAL95A
• B-C: ALA355B, ALA358B, ALA97C, ARG61C, ARG64C, ARG7B, ARG96C, ASN5B, ASN92B, ASN98C, ASP130C, ASP138C, ASP180B, ASP4B, ASP62C, ASP83C, CYS155B, CYS359B, GLN143C, GLN153B, GLU134C, GLU1B, GLY-3B, GLY171B, GLY172B, GLY186B, GLY81C, GLY90B, HIS145C, HIS181B, HIS89B, ILE175B, ILE179B, ILE99C, LEU133C, LEU140C, LEU183B, LEU188B, LEU63C, LEU6B, LEU80C, LEU84C, LYS142C, LYS65C, MET2B, PHE-1B, PHE136C, PRO135C, PRO88B, PRO91B, SER-2B, SER132C, SER139C, SER173B, SER182B, SER187B, SER357B, THR144C, THR185B, THR59C, THR82C, TYR184B, TYR342B, TYR60C, VAL0B, VAL141C, VAL356B, VAL3B, VAL95C