3U1I

dengue virus protease covalently bound to a peptide

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 28
  • Norm. En. per Res.: -5.8605
• Hub Node: A(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	-207.3294	-54.3731	-588.849	-850.5515	155	27	25	22586	5	45	30
A-C	-22.9455	-29.1771	-111.971	-164.0936	28	3	1	3609	4	8	1
A-D	0.0	0.0	-15.3837	-15.3837	25	4	0	541	0	2	2
A-F	-3.9429	4.7153	-16.3348	-15.5624	12	0	0	795	0	5	4
B-C	0.0	0.0	-14.689	-14.689	25	3	0	527	0	2	2
B-D	0.0	11.1082	-12.1217	-1.0135	19	0	0	739	0	8	6
B-F	-10.1939	-13.3368	-60.2219	-83.7526	27	2	0	2088	1	5	10
C-D	-221.7991	-67.5217	-571.068	-860.3888	155	32	24	22652	4	45	32
C-E	0.0	0.0	-0.1008	-0.1008	4	0	0	23	0	2	1
D-E	-22.164	-26.7933	-47.5299	-96.4872	25	4	0	1769	1	3	5

Interface residues

• A-B: ALA125B, ALA127B, ALA166B, ALA56A, ALA56B, ALA57A, ALA65A, ALA99B, ARG142B, ARG24B, ARG54B, ARG64B, ARG85A, ASN105B, ASN108B, ASN141B, ASN152B, ASN158B, ASN61B, ASN73A, ASP129B, ASP50A, ASP50A5, ASP58A, ASP75B, ASP79A, ASP80A, ASP81A, ASP88A, CB9.37743-28.52433, GLN110B, GLN117B, GLN27B, GLN28B, GLN35B, GLN41B, GLN67A, GLN96B, GLU122B, GLU143B, GLU19B, GLU20B, GLU54A, GLU62A, GLU63A, GLU64A, GLU66A, GLU93B, GLU94B, GLY-1B, GLY0B, GLY114B, GLY121B, GLY124B, GLY144B, GLY153B, GLY159B, GLY160B, GLY164B, GLY21B, GLY29B, GLY2B, GLY37B, GLY39B, GLY55B, GLY69A, GLY82A, GLY92B, HIS51B, HIS60B, HIS72A, ILE123B, ILE126B, ILE139B, ILE140B, ILE165B, ILE25B, ILE76A, ILE86A, ILE98B, LEU128B, LEU18B, LEU51A, LEU58B, LEU65B, LEU74A, LEU85B, LYS104B, LYS107B, LYS145B, LYS157B, LYS26B, LYS33B, LYS42B, LYS55A, LYS73B, LYS74B, LYS87A, LYS91B, MET112B, MET49B, MET75A, MET84A, PHE109B, PHE116B, PHE130B, PHE46B, PRO106B, PRO113B, PRO138B, SER163B, SER1B, SER71A, SER71B, THR111B, THR115B, THR118B, THR119B, THR120B, THR156B, THR34B, THR48B, THR52A, THR53B, THR59B, THR60A, THR68A, THR77A, THR83A, TRP50B, TRP61A, TRP89B, TYR161B, TYR23B, TYR79B, VAL100B, VAL146B, VAL147B, VAL154B, VAL155B, VAL162B, VAL22B, VAL36B, VAL38B, VAL3B, VAL40B, VAL52B, VAL53A, VAL57B, VAL59A, VAL70A, VAL72B, VAL78A, VAL95B, VAL97B
• A-C: ALA65A, ALA65C, ASN73A, ASN73C, GLN67A, GLN67C, GLU62A, GLU62C, GLU63A, GLU63C, GLU64A, GLU64C, GLU66A, GLU66C, GLY69A, GLY69C, HIS72A, HIS72C, LEU74A, LEU74C, SER71A, SER71C, THR68A, THR68C, TRP61A, TRP61C, VAL70A, VAL70C
• A-D: ALA127D, ALA65A, ARG142D, ASN158D, ASN73A, GLN110D, GLN67A, GLN96D, GLU64A, GLU94D, GLY114D, GLY69A, ILE126D, LEU128D, LYS107D, LYS157D, MET112D, PRO113D, SER71A, THR111D, THR115D, THR68A, TRP61A, VAL70A, VAL95D
• A-F: ARG4F, ARG85A, ASP79A, ASP81A, GLY82A, ILE76A, ILE86A, LYS3F, MET84A, THR77A, THR83A, VAL78A
• B-C: ALA127B, ALA65C, ARG142B, ASN158B, GLN110B, GLN67C, GLN96B, GLU63C, GLU64C, GLU94B, GLY114B, GLY69C, ILE126B, LEU128B, LYS157B, MET112B, PRO113B, SER71C, THR111B, THR115B, THR156B, THR68C, TRP61C, VAL70C, VAL95B
• B-D: ARG142B, ARG142D, GLN110B, GLN110D, GLU93B, GLU93D, GLU94B, GLU94D, GLY114B, GLY114D, GLY92B, GLY92D, LYS91D, MET112B, MET112D, PRO113B, PRO113D, THR111B, THR111D
• B-F: ARG4F, ARG54B, ASN152B, ASP75B, GLY133B, GLY151B, GLY153B, GLY164B, HIS51B, LYS131B, LYS3F, LYS73B, LYS74B, MET49B, PHE130B, PRO132B, SER135B, SER163B, THR134B, TRP50B, TYR150B, TYR161B, VAL154B, VAL155B, VAL162B, VAL52B, VAL72B
• C-D: ALA125D, ALA127D, ALA166D, ALA16D, ALA56C, ALA56D, ALA57C, ALA65C, ALA99D, ARG142D, ARG24D, ARG54D, ARG64D, ARG85C, ASN105D, ASN108D, ASN141D, ASN152D, ASN158D, ASN61D, ASN73C, ASP129D, ASP50C, ASP58C, ASP75D, ASP79C, ASP80C, ASP81C, ASP88C, GLN110D, GLN117D, GLN167D, GLN27D, GLN28D, GLN35D, GLN41D, GLN67C, GLN96D, GLU101D, GLU122D, GLU143D, GLU19D, GLU20D, GLU54C, GLU62C, GLU63C, GLU64C, GLU66C, GLU93D, GLU94D, GLY114D, GLY121D, GLY124D, GLY144D, GLY153D, GLY159D, GLY160D, GLY164D, GLY21D, GLY29D, GLY2D, GLY37D, GLY39D, GLY55D, GLY62D, GLY69C, GLY82C, GLY92D, HIS51D, HIS60D, HIS72C, ILE123D, ILE126D, ILE139D, ILE140D, ILE165D, ILE25D, ILE76C, ILE86C, ILE98D, LEU128D, LEU18D, LEU51C, LEU58D, LEU65D, LEU74C, LEU76D, LEU85D, LYS104D, LYS107D, LYS145D, LYS157D, LYS26D, LYS33D, LYS42D, LYS55C, LYS63D, LYS73D, LYS74D, LYS87C, LYS91D, MET112D, MET49D, MET75C, MET84C, PHE109D, PHE116D, PHE130D, PHE46D, PRO106D, PRO113D, PRO138D, SER163D, SER71C, SER71D, THR111D, THR115D, THR118D, THR119D, THR120D, THR156D, THR34D, THR48D, THR52C, THR53D, THR59D, THR60C, THR68C, THR77C, THR83C, TRP50D, TRP61C, TRP89D, TYR161D, TYR23D, TYR79D, VAL100D, VAL146D, VAL147D, VAL154D, VAL155D, VAL162D, VAL22D, VAL36D, VAL38D, VAL40D, VAL52D, VAL53C, VAL57D, VAL59C, VAL70C, VAL72D, VAL78C, VAL95D, VAL97D
• C-E: ARG4E, GLY82C, MET84C, THR83C
• D-E: ARG4E, ASN152D, ASP129D, ASP75D, GLY133D, GLY136D, GLY151D, GLY153D, GLY160D, GLY164D, HIS51D, LEU128D, LYS131D, MET49D, PHE130D, PRO132D, SER135D, SER163D, THR134D, TYR150D, TYR161D, VAL154D, VAL155D, VAL162D, VAL52D