3IXJ

crystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitor

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 49
  • Norm. En. per Res.: -1.7245
• 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	-20.5088	57.1802	-96.3408	-59.6694	45	4	2	3883	0	20	17
A-C	0.0	17.1895	-101.69	-84.5006	49	2	1	4594	0	8	8

Interface residues

• A-B: ALA406A, ARG176B, ASN53A, ASP154B, ASP178B, ASP228A, ASP52A, CYS407A, GLN201A, GLU125B, GLU127B, GLU152B, GLU49A, GLY114B, GLY126B, GLY234A, HIS137A, HIS229A, HIS408A, HIS410A, ILE150B, ILE223A, ILE227A, LEU231A, LYS113B, LYS123B, LYS155B, MET50A, PHE47A, PRO118B, PRO177B, SER153B, SER221A, SER230A, SER46A, THR151B, THR233A, TRP124B, TYR116B, TYR119B, TYR232A, VAL115B, VAL117B, VAL48A, VAL51A
• A-C: ARG397A, ARG397C, ARG399A, ARG399C, ASN341A, ASN341C, GLN342A, GLN342C, GLU338A, GLU338C, GLU419A, GLU419C, GLY234A, GLY234C, GLY337A, GLY337C, GLY420A, GLY420C, LEU236A, LEU236C, LEU425A, LEU425C, LYS398A, LYS398C, MET427A, MET427C, PHE344A, PHE344C, PHE422A, PHE422C, PRO421A, PRO421C, SER235A, SER235C, SER343A, SER343C, THR340A, THR340C, THR424A, THR424C, TRP237A, TRP237C, TYR238A, TYR238C, VAL339A, VAL339C, VAL418C, VAL423A, VAL423C