3QZQ

human enterovirus 71 3c protease mutant e71d in complex with rupintrivir

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 53
  • Norm. En. per Res.: -3.8977
• Hub Node: A(3)

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	0.0	-6.5451	-6.5451	24	0	0	728	0	0	3
A-C	-13.792	-5.6222	-44.0368	-63.4509	38	5	1	2139	0	8	4
A-D	-31.554	-54.566	-120.46	-206.58	53	9	0	4750	6	24	21
B-C	-33.8668	-60.2439	-115.419	-209.5297	54	11	0	4579	6	23	22
B-D	-16.5977	-7.7444	-53.0881	-77.4302	38	5	1	2344	0	9	4
C-D	0.0	0.0	-1.3424	-1.3424	12	0	1	199	0	0	1

Interface residues

• A-B: ARG134A, ARG134B, ASN126A, ASN126B, GLN121A, GLN121B, GLN66A, GLN66B, GLY123A, GLY123B, GLY67B, HIS133A, HIS133B, LEU125A, LEU125B, MET137B, PHE124A, PHE124B, TYR122A, TYR122B, VAL120A, VAL120B, VAL68A, VAL68B
• A-C: ASN126A, ASN126C, ASN69A, ASN69C, ASP64A, ASP64C, GLN66A, GLN66C, GLU61A, GLU61C, GLU65A, GLU65C, GLY129A, GLY129C, GLY67A, GLY67C, HIS133A, HIS133C, LEU125A, LEU125C, LEU62A, LEU62C, LEU70A, LEU70C, LYS130A, LYS130C, PHE124A, PHE124C, PRO131A, PRO131C, THR132A, THR132C, VAL60A, VAL60C, VAL63A, VAL63C, VAL68A, VAL68C
• A-D: ALA180A, ALA180D, ARG134A, ARG134D, ARG176A, ARG176D, ARG31A, ASN69D, ASN93A, ASN93D, ASP64A, ASP64D, GLN121A, GLN121D, GLN66A, GLN66D, GLU65A, GLU65D, GLU92A, GLU92D, GLY123A, GLY123D, GLY173A, GLY173D, GLY67A, GLY67D, HIS133A, HIS133D, ILE94A, ILE94D, LEU62A, LEU62D, LEU70A, LEU70D, LYS175A, LYS175D, PHE124D, PHE179A, PHE179D, PRO91A, PRO91D, SER177A, SER177D, SER95A, THR135D, THR87A, THR87D, TYR178A, TYR178D, VAL63A, VAL63D, VAL68A, VAL68D
• B-C: ALA180B, ALA180C, ARG134B, ARG134C, ARG176B, ARG176C, ARG31B, ARG31C, ASN93B, ASN93C, ASP64B, ASP64C, GLN121B, GLN121C, GLN66B, GLN66C, GLU65B, GLU65C, GLU92B, GLU92C, GLY123B, GLY123C, GLY173B, GLY173C, GLY67B, GLY67C, HIS133B, HIS133C, ILE94B, ILE94C, LEU174B, LEU62B, LEU62C, LEU70B, LEU70C, LYS175B, LYS175C, PHE179B, PHE179C, PRO91B, PRO91C, SER177B, SER177C, SER181B, SER95B, THR135C, THR87B, THR87C, TYR178B, TYR178C, VAL63B, VAL63C, VAL68B, VAL68C
• B-D: ARG39B, ASN126B, ASN126D, ASN69B, ASN69D, ASP64B, ASP64D, GLN66B, GLN66D, GLU61B, GLU61D, GLU65B, GLU65D, GLY129B, GLY129D, GLY67B, GLY67D, HIS133B, HIS133D, LEU125B, LEU125D, LEU62B, LEU62D, LEU70D, LYS130B, LYS130D, PHE124B, PHE124D, PRO131B, PRO131D, THR132B, THR132D, VAL60B, VAL60D, VAL63B, VAL63D, VAL68B, VAL68D
• C-D: ASN126C, GLN121C, GLN121D, GLY123C, GLY123D, HIS133C, HIS133D, LEU125C, PHE124C, PHE124D, TYR122C, TYR122D