3SFC

structure-based optimization of potent 4- and 6-azaindole-3- carboxamides as renin inhibitors

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 125
  • Norm. En. per Res.: -2.1254
• 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	-60.4061	27.1155	-232.381	-265.6716	125	11	0	9312	3	27	26

Interface residues

• A-B: ALA115B, ALA272A, ALA325A, ARG157A, ARG157B, ARG307A, ARG326A, ARG326B, ARG46B, ASN-1B, ASN156A, ASN156B, ASN160A, ASN160B, ASN178A, ASN250A, ASN8A, ASN8B, ASP118B, ASP11A, ASP11B, ASP158A, ASP158B, ASP171B, ASP257A, ASP273A, CYS249A, CYS282A, GLN13A, GLN13B, GLN160A, GLN160B, GLN164B, GLN173A, GLN173B, GLN25B, GLN277A, GLU116B, GLU160A, GLU160B, GLU176A, GLU176B, GLU17B, GLU266A, GLU278A, GLY162B, GLY163B, GLY16B, GLY177A, GLY200A, GLY252A, GLY264A, GLY92B, GLY93B, HIS174A, HIS174B, HIS180A, HIS261A, ILE165B, ILE18B, ILE258A, ILE5B, ILE94B, LEU161A, LEU161B, LEU167B, LEU255A, LEU269A, LEU324A, LEU55B, LEU6B, LYS265A, LYS280A, LYS28B, LYS308A, LYS54B, MET10A, MET10B, MET113B, PHE276A, PHE27B, PHE309A, PRO172B, PRO23B, PRO24B, PRO253A, PRO256A, SER159A, SER159B, SER160A, SER160B, SER201A, SER259A, SER271A, SER279A, SER2B, SER3B, THR0B, THR12A, THR12B, THR1B, THR254A, THR268A, THR26B, THR270A, THR283A, THR7B, THR90B, THR95B, TYR14A, TYR154A, TYR154B, TYR15B, TYR175A, TYR220A, TYR274A, TYR279A, TYR52B, TYR9A, TYR9B, VAL166B, VAL275A, VAL29B, VAL4B, VAL91B