3SJO

structure of ev71 3c in complex with rupintrivir (ag7088)

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 45
  • Norm. En. per Res.: -3.9248
• 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-E	-39.7313	-14.8443	-122.041	-176.6165	45	6	3	4618	4	18	24
A-F	0.0	0.0	-0.0006	-0.0006	2	0	0	2	0	2	1
A-G	-6.5924	-0.7538	-22.2723	-29.6185	27	0	0	1213	1	9	9
B-D	0.0	-1.5186	-4.788	-6.3067	22	0	0	299	0	8	3
B-E	-9.3472	0.0	-61.6343	-70.9815	43	4	1	2958	0	4	4
B-H	0.0	-6.0181	-10.52	-16.5381	27	0	1	679	0	11	4
C-D	0.0	0.0	-1.3225	-1.3225	15	0	0	192	0	11	1
C-H	-11.5017	-14.3093	-34.1781	-59.9891	37	2	0	1830	0	11	7
D-E	0.0	22.0033	-17.0148	4.9885	28	0	0	1135	0	13	9
D-G	0.0	-4.1414	-40.3294	-44.4708	33	1	2	1897	0	4	4
D-H	-4.8599	0.0	-37.2958	-42.1557	40	8	1	2578	0	3	4
E-F	0.0	35.1901	-22.1174	13.0727	28	2	0	1218	0	13	8
E-G	-11.2771	-14.2127	-34.507	-59.9968	35	2	0	1739	0	11	7

Interface residues

• A-E: ALA180E, ARG176E, ARG31E, ASN55A, ASN80A, ASN93E, ASP21A, ASP32E, ASP78A, ASP85E, GLN19A, GLN22A, GLN42A, GLU182E, GLU92E, GLY44A, HIS24A, HIS51A, ILE47A, ILE49A, ILE86E, ILE90E, ILE94E, LEU34E, LEU53A, LEU57A, LYS175E, LYS45A, LYS52A, LYS88E, PHE179E, PHE89E, PRO43A, PRO91E, SER177E, SER181E, THR20A, THR46A, THR79A, THR87E, TRP48A, TYR178E, VAL30E, VAL54A, VAL56A
• A-F: GLY129A, VAL154F
• A-G: ALA97G, ARG12A, ARG13A, ASN80A, ASN93G, ASP118G, ASP99G, GLN121G, GLU50A, GLU81A, GLU92G, GLY123G, ILE49A, LYS156G, LYS52A, LYS82A, MET136G, MET137G, PRO91G, SER95G, SER98G, THR79A, THR96G, TYR122G, VAL119G, VAL120G, VAL154G
• B-D: ARG13D, ARG39B, ASN126B, ASP21B, ASP5D, GLN22B, GLN42B, GLU61B, GLY129B, GLY155D, HIS40B, LEU127B, LEU4D, LEU8D, LYS130B, LYS88D, PHE6D, PHE89D, PRO131B, SER128B, SER9D, VAL154D
• B-E: ALA7E, ARG12E, ARG134B, ARG167B, ASN105E, ASN126B, ASN165B, ASN69B, ASP5E, ASP64B, GLN121B, GLN168B, GLN17E, GLN66B, GLU107E, GLY123B, GLY129B, HIS108E, HIS133B, ILE104E, LEU11E, LEU125B, LEU127B, LEU4E, LEU8E, LYS130B, MET109E, MET112E, PHE113E, PHE124B, PHE170B, PHE6E, PRO110E, PRO115E, PRO131B, SER111E, SER128B, THR101E, THR132B, TYR122B, VAL103E, VAL114E, VAL68B
• B-H: ALA144B, ALA180H, ALA59H, ARG167B, ASN165B, ASP64H, GLN22B, GLN66H, GLU182H, GLU61H, GLU65H, GLY145B, GLY164B, GLY166B, GLY23B, GLY67H, HIS108B, LEU62H, LYS143B, MET109B, PHE140B, SER128B, SER177H, THR142B, VAL60H, VAL63H, VAL68H
• C-D: ALA144D, ASN165D, ASP64C, GLN22D, GLN66C, GLU182C, GLU65C, GLY164D, GLY166D, GLY67C, HIS40D, LYS143D, MET112D, SER128D, VAL63C
• C-H: ALA59C, ARG167H, ARG33C, ASN139H, ASN165H, ASN55C, ASN80C, ASP118H, ASP58C, ASP78C, ASP99H, GLN121H, GLN168H, GLU182C, GLY117H, GLY166H, LEU34C, LEU57C, LEU77C, LYS143H, LYS45C, LYS82C, MET137H, PHE140H, PRO115H, PRO141H, SER181C, THR142H, THR76C, THR79C, TYR122H, TYR138H, VAL114H, VAL116H, VAL120H, VAL56C, VAL60C
• D-E: ALA97D, ARG12E, ARG13E, ARG16E, ASN139D, ASN80E, ASN93D, ASP118D, ASP99D, GLN121D, GLN168D, GLU50E, GLU81E, GLY117D, ILE49E, ILE94D, LYS156D, LYS52E, LYS82E, MET137D, SER95D, SER98D, THR79E, THR96D, TYR122D, VAL119D, VAL120D, VAL154D
• D-G: ALA7G, ARG12G, ARG167D, ASN126D, ASP5G, GLN121D, GLN66D, GLY123D, GLY129D, HIS108G, HIS133D, LEU11G, LEU125D, LEU127D, LEU4G, LEU8G, LYS130D, LYS143G, MET109G, MET112G, PHE113G, PHE124D, PHE6G, PRO110G, PRO115G, PRO131D, SER111G, SER128D, SER9G, THR101G, THR132D, TYR122D, VAL68D
• D-H: ALA7D, ARG12D, ARG134H, ARG167H, ASN126H, ASN165H, ASN69H, ASP5D, ASP64H, GLN17D, GLN66H, GLU107D, GLY123H, GLY129H, GLY67H, HIS108D, HIS133H, ILE104D, LEU11D, LEU125H, LEU127H, LEU4D, LEU8D, LYS130H, MET109D, MET112D, PHE113D, PHE124H, PHE6D, PRO110D, PRO115D, PRO131H, SER111D, SER128H, THR101D, THR132H, TYR122H, VAL103D, VAL114D, VAL68H
• E-F: ALA97E, ARG12F, ARG13F, ARG16F, ARG84F, ASN139E, ASN80F, ASN93E, ASP118E, ASP99E, GLN121E, GLN168E, GLU50F, GLU81F, GLY117E, ILE94E, LYS156E, LYS52F, LYS82F, MET137E, SER95E, SER98E, THR79F, THR96E, TYR122E, VAL119E, VAL120E, VAL154E
• E-G: ALA59E, ARG167G, ARG33E, ASN139G, ASN165G, ASN55E, ASN80E, ASP118G, ASP58E, ASP78E, ASP99G, GLN121G, GLN168G, GLU182E, GLY117G, GLY166G, LEU57E, LEU77E, LYS45E, LYS82E, MET137G, PHE140G, PRO115G, PRO141G, SER181E, THR142G, THR76E, THR79E, TYR122G, TYR138G, VAL114G, VAL116G, VAL120G, VAL56E, VAL60E