3M5N

crystal structure of hcv ns3/4a protease in complex with n-terminal product 4b5a

• Total interactions analyzed: 21
• Total true interactions: 9
• Strongest Interaction:
  • Chains: B-F
  • Int. Res.: 43
  • Norm. En. per Res.: -4.7489
• Hub Node: B(4)

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	-5.449	-6.7066	-20.9474	-33.103	28	0	0	600	0	8	3
A-D	0.0	0.0	-0.0034	-0.0034	2	0	0	4	0	0	0
A-H	0.0	0.0	-0.0404	-0.0404	2	0	0	22	0	0	0
B-C	-5.5024	0.0	-13.3531	-18.8555	30	1	0	712	0	14	2
B-D	0.0	0.0	-0.5752	-0.5752	4	0	0	30	0	3	3
B-F	-78.5202	-0.8032	-124.881	-204.2044	43	10	0	4238	0	4	1
B-G	0.0	0.0	-15.8172	-15.8172	23	0	0	831	0	3	4
C-G	-69.7454	6.3771	-114.377	-177.7453	43	8	0	4003	3	5	1
D-H	-81.7076	0.0	-125.056	-206.7636	44	6	0	4169	4	4	1

Interface residues

• A-B: ALA1005B, ARG1092A, ARG1092B, ARG997A, ARG997B, ASN999B, ASP1003A, ASP1003B, GLN1008A, GLN1008B, GLN1028A, GLU1030A, GLU1030B, GLU1032A, GLU1032B, GLY1002A, GLY1002B, GLY1090A, GLY1090B, LEU1000B, SER1001A, SER1001B, SER1093A, THR1004B, THR1095A, THR1095B, TYR1006A, TYR1006B
• A-D: ARG1161D, THR1098A
• A-H: SER1H, THR1098A
• B-C: ALA1166C, ARG1118B, ARG1119C, ARG1123C, ARG1155C, ARG1161C, ASN1049B, ASP1121B, ASP1121C, ASP1168C, CYS1097B, CYS1099B, GLU1173B, GLU1176B, GLY1100B, GLY1120C, GLY1124C, LYS1165C, MET1179B, PRO1096B, PRO1171B, SER1101B, SER1122C, SER1125C, THR1095B, THR1098B, THR1160C, THR1177B, VAL1158C, VAL1172B
• B-D: ASP1121D, LEU1127B, PRO1129B, SER1128B
• B-F: ALA1139B, ALA1156B, ALA1157B, ALA1164B, ALA1166B, ARG1109B, ARG1123B, ARG1155B, ARG1161B, ASP1081B, ASP1168B, CYS3F, CYS7F, GLN1041B, GLU2F, GLY1058B, GLY1137B, GLY1140B, GLY1141B, GLY1162B, HIS1057B, ILE1132B, LEU1044B, LEU1106B, LEU1135B, LYS1136B, LYS1165B, PHE1043B, PHE1154B, PRO6F, SER1133B, SER1138B, SER1159B, SER1F, THR1042B, THR1160B, THR4F, THR5F, TYR1134B, VAL1055B, VAL1158B, VAL1163B, VAL1167B
• B-G: ARG1118B, ARG1119B, ARG1123B, ASP1121B, CYS1097B, CYS1099B, CYS3G, GLU1173B, GLU2G, GLY1100B, GLY1120B, LEU1104B, PHE1169B, PRO1096B, PRO1171B, SER1101B, SER1102B, SER1122B, SER1G, THR1098B, THR4G, VAL1151B, VAL1172B
• C-G: ALA1139C, ALA1156C, ALA1157C, ALA1164C, ALA1166C, ARG1109C, ARG1123C, ARG1155C, ARG1161C, ASP1081C, ASP1168C, CYS3G, CYS7G, GLN1041C, GLU2G, GLY1058C, GLY1137C, GLY1140C, GLY1141C, GLY1162C, HIS1057C, ILE1132C, LEU1044C, LEU1106C, LEU1135C, LYS1136C, LYS1165C, PHE1043C, PHE1154C, PRO6G, SER1133C, SER1138C, SER1159C, SER1G, THR1042C, THR1160C, THR4G, THR5G, TYR1134C, VAL1055C, VAL1158C, VAL1163C, VAL1167C
• D-H: ALA1139D, ALA1156D, ALA1157D, ALA1164D, ALA1166D, ARG1109D, ARG1123D, ARG1155D, ARG1161D, ASP1081D, ASP1168D, CYS3H, CYS7H, GLN1041D, GLU2H, GLY1058D, GLY1137D, GLY1140D, GLY1141D, GLY1162D, HIS1057D, ILE1132D, LEU1044D, LEU1106D, LEU1135D, LYS1136D, LYS1165D, PHE1043D, PHE1154D, PRO1131D, PRO6H, SER1133D, SER1138D, SER1159D, SER1H, THR1042D, THR1160D, THR4H, THR5H, TYR1134D, VAL1055D, VAL1158D, VAL1163D, VAL1167D