3H0B

discovery of aminoheterocycles as a novel beta-secretase inhibitor class

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 66
  • Norm. En. per Res.: -2.0144
• 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	0.0	16.8121	-149.76	-132.9479	66	6	1	6200	0	21	16
B-C	-13.0084	14.2454	-117.082	-115.845	69	15	1	6120	1	21	17

Interface residues

• A-B: ALA358B, ALA97A, ARG61A, ARG64A, ARG7B, ARG96A, ASN5B, ASN92B, ASN98A, ASP138A, ASP180B, ASP4B, ASP62A, ASP83A, CYS155B, CYS359B, GLN143A, GLN153B, GLU134A, GLU1B, GLU79A, GLY171B, GLY172B, GLY186B, GLY445B, GLY81A, GLY90B, HIS145A, HIS181B, HIS89B, ILE175B, ILE179B, ILE99A, LEU133A, LEU140A, LEU183B, LEU63A, LEU6B, LEU80A, LEU84A, LYS142A, LYS65A, MET2B, PHE136A, PHE447B, PRO135A, PRO88B, PRO91B, SER132A, SER139A, SER173B, SER182B, SER187B, SER357B, SER446B, THR144A, THR185B, THR59A, THR82A, TYR184B, TYR60A, VAL141A, VAL356B, VAL3B, VAL448B, VAL95A
• B-C: ALA355C, ALA358C, ALA97B, ARG61B, ARG64B, ARG7C, ARG96B, ASN5C, ASN92C, ASN98B, ASP138B, ASP180C, ASP4C, ASP62B, ASP83B, CYS155C, CYS359C, GLN143B, GLN153C, GLU134B, GLU1C, GLY171C, GLY172C, GLY186C, GLY445C, GLY81B, GLY90C, HIS145B, HIS181C, HIS89C, ILE175C, ILE179C, ILE99B, LEU133B, LEU140B, LEU183C, LEU63B, LEU6C, LEU80B, LEU84B, LYS142B, LYS65B, MET2C, PHE136B, PHE447C, PRO135B, PRO24C, PRO88C, PRO91C, SER132B, SER139B, SER173C, SER182C, SER187C, SER357C, SER446C, THR144B, THR185C, THR19C, THR59B, THR82B, TYR184C, TYR60B, VAL141B, VAL356C, VAL3C, VAL448C, VAL85B, VAL95B