2FDP

crystal structure of beta-secretase complexed with an amino- ethylene inhibitor

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 59
  • Norm. En. per Res.: -1.0984
• 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	64.4929	-98.2731	-33.7802	52	0	1	4136	0	17	20
B-C	0.0	41.9178	-106.726	-64.8082	59	0	3	4489	0	20	24

Interface residues

• A-B: ALA358A, ARG128B, ARG64B, ARG7A, ASN5A, ASN92A, ASP106B, ASP130B, ASP180A, ASP4A, CYS155A, CYS359A, GLN153A, GLU104B, GLU1A, GLU77B, GLU79B, GLY186A, GLY66B, GLY78B, HIS181A, HIS360A, HIS362A, HIS89A, ILE102B, ILE175A, ILE179A, LEU183A, LEU63B, LEU80B, LYS107B, LYS65B, LYS75B, MET2A, PHE108B, PHE47A, PRO129B, PRO70B, SER105B, SER132B, SER173A, SER182A, SER46A, THR103B, THR185A, TRP76B, TYR184A, TYR68B, VAL3A, VAL48A, VAL67B, VAL69B
• B-C: ALA358B, ARG128C, ARG64C, ARG7B, ASN5B, ASN92B, ASP106C, ASP130C, ASP131C, ASP180B, ASP4B, CYS155B, CYS359B, GLN153B, GLU104C, GLU1B, GLU77C, GLU79C, GLY172B, GLY186B, GLY66C, GLY78C, HIS181B, HIS360B, HIS362B, HIS45C, HIS89B, ILE102C, ILE175B, ILE179B, LEU183B, LEU80C, LYS107C, LYS65C, LYS75C, MET2B, PHE108C, PHE47B, PRO129C, PRO70C, PRO88B, SER105C, SER132C, SER173B, SER182B, SER357B, SER46B, THR103C, THR185B, THR329C, THR72C, TRP76C, TYR184B, TYR68C, TYR71C, VAL3B, VAL48B, VAL67C, VAL69C