3M3J

a new crystal form of lys48-linked diubiquitin

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 59
  • Norm. En. per Res.: -3.4717
• 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	-71.2121	-9.3838	-95.507	-176.1029	57	20	4	6464	1	17	30
A-C	0.0	2.2933	-57.3095	-55.0162	34	0	0	2877	0	6	9
A-E	-7.8993	7.1499	-101.686	-102.4354	49	9	4	4929	0	7	22
A-F	0.0	-2.6197	-36.3117	-38.9314	23	0	0	1420	0	8	6
B-C	0.0	0.0	-0.0008	-0.0008	2	0	0	2	0	0	0
B-D	0.0	0.4401	-61.0664	-60.6263	34	2	0	3140	0	6	12
B-E	-2.1761	2.8113	-38.1264	-37.4911	25	2	0	1727	0	6	6
B-F	-43.2444	-1.6255	-87.3344	-132.2044	39	5	5	3721	0	9	5
C-D	-63.87	-13.6767	-84.3988	-161.9454	59	19	4	5683	0	14	27
C-F	0.0	0.0	-11.2001	-11.2001	26	0	0	806	0	8	4
D-F	0.0	1.051	-11.9317	-10.8808	19	0	0	727	0	5	1
E-F	-78.3961	-31.1413	-95.2938	-204.8311	59	28	5	7389	2	14	26

Interface residues

• A-B: ALA46A, ALA46B, ARG42A, ARG42B, ARG54A, ARG54B, ARG72A, ARG72B, ARG74A, ARG74B, ASP52A, GLN40A, GLN40B, GLN41A, GLN41B, GLN49A, GLN49B, GLU51A, GLU51B, GLY10A, GLY10B, GLY47A, GLY47B, GLY75A, GLY75B, GLY76A, HIS68A, HIS68B, ILE44A, ILE44B, LEU43A, LEU43B, LEU50A, LEU50B, LEU67A, LEU69A, LEU69B, LEU71A, LEU71B, LEU73A, LEU73B, LEU8A, LEU8B, LYS48A, LYS48B, LYS6A, PHE45A, PHE45B, THR66A, THR7A, THR7B, THR9A, THR9B, TYR59A, TYR59B, VAL70A, VAL70B
• A-C: GLN2A, GLN2C, GLU64A, GLU64C, GLY10A, GLY10C, HIS68A, HIS68C, ILE13A, ILE13C, ILE3A, ILE3C, LEU15A, LEU15C, LEU67A, LEU67C, LYS11A, LYS11C, LYS33A, LYS33C, LYS6A, LYS6C, PHE4A, PHE4C, SER65A, SER65C, THR12A, THR12C, THR14A, THR14C, THR66A, THR66C, VAL5A, VAL5C
• A-E: ARG72A, ARG72E, ARG74A, ARG74E, ASP32A, ASP39A, ASP39E, GLN31A, GLN31E, GLN40A, GLN40E, GLN41A, GLN41E, GLU34A, GLU34E, GLY10A, GLY10E, GLY35A, GLY35E, GLY75A, GLY75E, GLY76A, GLY76E, ILE13A, ILE13E, ILE30A, ILE30E, ILE36A, ILE36E, LEU69A, LEU69E, LEU71A, LEU71E, LEU73A, LEU73E, LEU8A, LEU8E, LYS11A, LYS11E, LYS33A, LYS33E, PRO37A, PRO37E, THR7A, THR7E, THR9A, THR9E, VAL70A, VAL70E
• A-F: ALA46F, ARG54F, ASN60F, ASP58F, GLU51F, GLY10A, GLY47F, GLY75A, GLY76A, LEU50F, LEU71A, LEU73A, LEU8A, LYS11A, LYS48F, LYS6A, PHE45F, SER57F, THR12A, THR55F, THR7A, THR9A, TYR59F
• B-C: GLY10C, THR9B
• B-D: GLN2B, GLN2D, GLU34B, GLU64B, GLU64D, GLY10B, GLY10D, HIS68B, HIS68D, ILE13B, ILE13D, ILE3B, ILE3D, LEU15B, LEU15D, LYS11B, LYS11D, LYS33B, LYS33D, LYS6B, LYS6D, PHE4B, PHE4D, SER65B, SER65D, THR12B, THR12D, THR14B, THR14D, THR66B, THR66D, THR7B, VAL5B, VAL5D
• B-E: ALA46B, ARG54B, ASN60B, ASP58B, GLN49B, GLU34E, GLU51B, GLY10E, GLY47B, GLY53B, GLY75E, GLY76E, LEU50B, LEU71E, LEU73E, LEU8E, LYS11E, LYS48B, PHE45B, SER57B, THR12E, THR55B, THR7E, THR9E, TYR59B
• B-F: ALA46B, ALA46F, ASN60B, ASN60F, ASP58B, ASP58F, GLN2B, GLN62B, GLN62F, GLU64B, GLU64F, GLY47B, GLY47F, HIS68B, HIS68F, ILE3B, ILE3F, ILE61B, ILE61F, LEU50B, LEU50F, LEU67B, LEU67F, LYS48B, LYS48F, LYS63B, LYS63F, MET1B, PHE45B, PHE45F, PHE4B, PHE4F, SER57F, SER65B, SER65F, THR66B, THR66F, TYR59B, TYR59F
• C-D: ALA46C, ALA46D, ARG42C, ARG42D, ARG54C, ARG54D, ARG72C, ARG72D, ARG74C, ASP52C, ASP58D, GLN40C, GLN40D, GLN41C, GLN41D, GLN49C, GLN49D, GLU51C, GLU51D, GLY10C, GLY10D, GLY47C, GLY47D, GLY53C, GLY75C, GLY76C, HIS68C, HIS68D, ILE23C, ILE44C, ILE44D, LEU43C, LEU43D, LEU50C, LEU50D, LEU67C, LEU69C, LEU69D, LEU71C, LEU71D, LEU73C, LEU73D, LEU8C, LEU8D, LYS27C, LYS48C, LYS48D, LYS6C, PHE45C, PHE45D, THR66C, THR7C, THR7D, THR9C, THR9D, TYR59C, TYR59D, VAL70C, VAL70D
• C-F: ALA46C, ARG54F, ASN25F, ASN60C, ASP21F, ASP52F, ASP58F, GLN62C, GLU18F, GLU24F, GLU64C, GLY47C, GLY53F, ILE23F, LYS48C, LYS63C, PHE45C, PHE4C, PRO19F, SER20F, SER57F, SER65C, THR22F, THR55F, THR66C, TYR59C
• D-F: ASN60F, ASP58F, GLN62F, GLU18F, GLU34D, GLY10D, ILE61F, LEU56F, LEU8D, LYS11D, LYS63F, PRO19F, SER20F, SER57F, THR12D, THR55F, THR7D, THR9D, TYR59F
• E-F: ALA46E, ALA46F, ARG42E, ARG42F, ARG54E, ARG54F, ARG72E, ARG72F, ARG74E, ASP52E, ASP58F, GLN40E, GLN40F, GLN41E, GLN41F, GLN49E, GLN49F, GLU51E, GLU51F, GLY10E, GLY10F, GLY47E, GLY47F, GLY75E, GLY76E, HIS68E, HIS68F, ILE44E, ILE44F, LEU43E, LEU43F, LEU50E, LEU50F, LEU67E, LEU67F, LEU69E, LEU69F, LEU71E, LEU71F, LEU73E, LEU73F, LEU8E, LEU8F, LYS48E, LYS48F, LYS6E, LYS6F, PHE45E, PHE45F, THR66E, THR66F, THR7E, THR7F, THR9E, THR9F, TYR59E, TYR59F, VAL70E, VAL70F