3I25

potent beta-secretase 1 hydroxyethylene inhibitor

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 47
  • Norm. En. per Res.: -1.8539
• Hub Node: A(2)

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	-41.6136	59.598	-105.118	-87.1336	47	6	2	3995	0	20	19
A-C	0.0	16.5931	-101.367	-84.7739	47	3	1	4557	0	8	8

Interface residues

• A-B: ALA358A, ARG128B, ARG7A, ASN5A, ASP106B, ASP130B, ASP180A, ASP4A, CYS359A, GLN153A, GLU104B, GLU1A, GLU77B, GLU79B, GLY186A, GLY66B, GLY78B, HIS181A, HIS360A, HIS362A, HIS45B, HIS89A, ILE102B, ILE175A, LEU183A, LYS107B, LYS65B, LYS75B, MET2A, PHE108B, PHE47A, PRO129B, PRO70B, SER105B, SER173A, SER182A, SER46A, THR103B, THR185A, TRP76B, TYR184A, TYR68B, TYR71B, VAL3A, VAL48A, VAL67B, VAL69B
• A-C: ARG349A, ARG349C, ARG351A, ARG351C, ASN293A, ASN293C, GLN294A, GLN294C, GLU290A, GLU290C, GLU371C, GLY186A, GLY186C, GLY289A, GLY289C, GLY372A, GLY372C, LEU188A, LEU188C, LEU377A, LEU377C, LYS350A, MET379A, MET379C, PHE296A, PHE296C, PHE374A, PHE374C, PRO373A, PRO373C, SER187A, SER187C, SER295A, SER295C, THR292A, THR292C, THR376A, THR376C, TRP189A, TRP189C, TYR190A, TYR190C, VAL291A, VAL291C, VAL370C, VAL375A, VAL375C