1NR4

high resolution crystal structures of thymus and activation- regulated chemokine

• Total interactions analyzed: 28
• Total true interactions: 9
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 79
  • Norm. En. per Res.: -4.0349
• Hub Node: E(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	-77.5346	28.0227	-257.288	-306.7999	79	12	6	9583	0	22	24
C-D	-83.7427	24.6762	-235.57	-294.6365	74	13	6	9318	0	19	22
D-F	0.0	0.0	-0.1621	-0.1621	3	0	0	50	0	6	1
D-G	-19.6564	8.4545	-92.883	-104.0849	34	2	2	3469	0	4	10
E-F	-74.8989	25.9556	-269.815	-318.7583	79	16	6	9930	0	20	21
E-G	-8.8664	-30.1327	-10.45	-49.449	20	4	0	739	1	8	2
E-H	0.0	0.0	-0.0031	-0.0031	3	0	0	5	0	0	0
F-G	0.0	-8.2898	-13.1901	-21.4799	27	2	0	816	1	7	3
G-H	-64.3503	17.1287	-233.721	-280.9425	77	9	6	8687	0	19	21

Interface residues

• A-B: ALA18B, ALA38B, ALA48A, ALA48B, ARG2A, ARG36A, ARG36B, ARG47A, ARG47B, ARG8A, ARG8B, ASN5A, ASP33B, ASP52B, CYS10A, CYS10B, CYS11A, CYS11B, CYS34A, CYS34B, CYS50A, CYS50B, GLN29A, GLN29B, GLN45A, GLN45B, GLU13A, GLU13B, GLU32A, GLU69B, GLU9A, GLU9B, GLY17A, GLY17B, GLY3A, GLY46A, GLY46B, GLY7A, ILE19B, ILE39B, ILE49A, ILE49B, LEU12A, LEU12B, LEU65B, LYS16A, LYS16B, LYS23B, LYS25A, LYS25B, PHE15A, PHE15B, PHE41A, PHE41B, PRO20B, SER31A, SER35A, SER35B, SER51A, SER51B, THR26A, THR26B, THR30A, THR30B, THR43A, THR43B, THR4A, TRP27A, TRP27B, TYR14A, TYR14B, TYR28A, TYR28B, VAL40A, VAL40B, VAL42A, VAL42B, VAL44A, VAL6A
• C-D: ALA38D, ALA48C, ALA48D, ARG36C, ARG36D, ARG47C, ARG47D, ARG8C, ARG8D, ASN5C, ASP33D, ASP52D, CYS10C, CYS10D, CYS11C, CYS11D, CYS34C, CYS34D, CYS50C, CYS50D, GLN29C, GLN29D, GLN45C, GLN45D, GLN66C, GLU13C, GLU13D, GLU69D, GLU9C, GLU9D, GLY17D, GLY46C, GLY46D, GLY7C, GLY7D, ILE19D, ILE39D, ILE49C, ILE49D, LEU12C, LEU12D, LYS16C, LYS16D, LYS25C, LYS25D, PHE15C, PHE15D, PHE41C, PHE41D, SER31C, SER31D, SER35C, SER35D, SER51C, SER51D, THR26C, THR26D, THR30C, THR30D, THR43C, THR43D, THR4C, TRP27C, TRP27D, TYR14C, TYR14D, TYR28C, TYR28D, VAL40C, VAL40D, VAL42C, VAL42D, VAL44C, VAL6C
• D-F: ASP33F, GLU32F, LYS63D
• D-G: ALA61D, ALA61G, ARG22D, ARG22G, ARG57D, ASN60D, ASN60G, GLN66D, GLN66G, GLU69D, ILE19G, LEU21D, LEU21G, LEU24D, LEU24G, LEU65D, LEU65G, LEU68D, LEU68G, LYS23D, LYS23G, LYS56D, LYS59D, LYS63D, LYS63G, PRO20D, PRO20G, SER67D, SER67G, TYR64D, TYR64G, VAL44G, VAL62D, VAL62G
• E-F: ALA38E, ALA38F, ALA48E, ALA48F, ARG36E, ARG36F, ARG47E, ARG47F, ARG8E, ARG8F, ASN5E, ASP33F, ASP52F, CYS10E, CYS10F, CYS11E, CYS11F, CYS34E, CYS34F, CYS50E, CYS50F, GLN29E, GLN29F, GLN45E, GLN45F, GLU13E, GLU13F, GLU32E, GLU69E, GLU69F, GLU9E, GLU9F, GLY17E, GLY17F, GLY3E, GLY46E, GLY46F, GLY7E, GLY7F, ILE19F, ILE39F, ILE49E, ILE49F, LEU12E, LEU12F, LYS16E, LYS16F, LYS25E, LYS25F, PHE15E, PHE15F, PHE41E, PHE41F, SER31E, SER31F, SER35E, SER35F, SER51E, SER51F, THR26E, THR26F, THR30E, THR30F, THR43E, THR43F, THR4E, TRP27E, TRP27F, TYR14E, TYR14F, TYR28E, TYR28F, VAL40E, VAL40F, VAL42E, VAL42F, VAL44E, VAL6E, VAL6F
• E-G: ALA38G, ARG22E, ARG47E, ASN54G, ASP33G, ASP37G, GLN29G, GLN45E, GLN66G, GLU32G, GLY3G, ILE39G, LYS23E, LYS59G, PRO53G, SER31G, THR30G, TRP27G, TYR28G, VAL62G
• E-H: ALA18E, ARG22E, ARG47H
• F-G: ALA38F, ARG70F, ARG8F, ASN54G, ASN60G, ASP33F, ASP37F, GLN29F, GLN66F, GLN66G, GLU32F, ILE39F, LEU68G, LYS56G, LYS59F, LYS59G, LYS63F, LYS63G, PRO53F, SER31F, SER35F, SER67G, THR30F, TRP27F, TYR64G, VAL62G, VAL6F
• G-H: ALA38G, ALA38H, ALA48G, ALA48H, ARG36G, ARG36H, ARG47G, ARG47H, ARG8G, ARG8H, ASN5G, ASP33H, ASP52H, CYS10G, CYS10H, CYS11G, CYS11H, CYS34G, CYS34H, CYS50G, CYS50H, GLN29G, GLN29H, GLN45G, GLN45H, GLN66G, GLU13G, GLU13H, GLU32H, GLU69H, GLU9G, GLU9H, GLY17H, GLY3G, GLY46G, GLY46H, GLY7G, ILE39H, ILE49G, ILE49H, LEU12G, LEU12H, LEU65G, LEU65H, LYS16G, LYS16H, LYS25G, LYS25H, PHE15G, PHE15H, PHE41G, PHE41H, SER31G, SER31H, SER35G, SER35H, SER51H, THR26G, THR26H, THR30G, THR30H, THR43G, THR43H, THR4G, TRP27G, TRP27H, TYR14G, TYR14H, TYR28G, TYR28H, VAL40G, VAL40H, VAL42G, VAL42H, VAL44G, VAL44H, VAL6G