3KM4

optimization of orally bioavailable alkyl amine renin inhibitors

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 111
  • Norm. En. per Res.: -1.6646
• 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	-11.4439	1.3716	-174.694	-184.7663	111	8	6	8253	0	19	26

Interface residues

• A-B: ALA116A, ALA116B, ALA122A, ALA122B, ALA302A, ALA302B, ALA57A, ALA57B, ARG251A, ARG251B, ARG53A, ARG82A, ARG82B, ASP254A, ASP254B, ASP304A, ASP304B, CYS259B, CYS296A, CYS58A, GLN19A, GLN19B, GLU123A, GLU123B, GLU240A, GLU240B, GLU288A, GLU288B, GLY234A, GLY234B, GLY86A, GLY86B, HIS301A, HIS301B, HIS61A, HIS61B, ILE239B, ILE305A, ILE305B, LEU117A, LEU117B, LEU121A, LEU121B, LEU252A, LEU252B, LEU295A, LEU295B, LEU54A, LEU54B, LYS249B, LYS250A, LYS250B, LYS258A, LYS293A, LYS293B, LYS294A, LYS294B, MET120A, MET120B, MET16A, MET16B, MET303A, MET303B, PHE119A, PHE119B, PHE253A, PHE253B, PRO115A, PRO115B, PRO118A, PRO118B, PRO306A, PRO306B, PRO307A, SER230A, SER233A, SER233B, SER235A, SER235B, SER237A, SER237B, SER289B, SER291B, SER84A, SER84B, THR236A, THR236B, THR56A, THR56B, THR80A, THR80B, THR85A, THR85B, THR87A, THR87B, TYR15A, TYR15B, TYR231A, TYR231B, TYR255A, TYR255B, TYR55A, TYR55B, TYR60A, TYR60B, TYR83A, TYR83B, VAL256A, VAL256B, VAL59A, VAL59B