3O65

crystal structure of a josephin-ubiquitin complex: evolutionary restraints on ataxin-3 deubiquitinating activity

• Total interactions analyzed: 28
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 109
  • Norm. En. per Res.: -4.2241
• Hub Node: C(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	-57.027	-102.5424	-300.853	-460.4224	109	12	3	11612	6	43	25
A-C	-7.654	8.7904	-60.9647	-59.8283	36	5	1	2543	0	7	7
A-E	-9.9565	14.1687	-67.0124	-62.8002	44	1	2	3167	0	15	11
C-D	-64.1866	-118.4707	-294.096	-476.7533	113	13	3	11414	6	43	25
C-E	-10.1437	-29.7274	-109.61	-149.4811	48	6	6	4892	2	14	13
C-G	-4.4931	-1.3709	-169.234	-175.098	71	12	4	7393	0	16	5
C-H	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
E-F	-30.4884	-117.297	-302.78	-450.5653	110	21	3	11798	5	42	26
E-G	-16.097	44.1743	-162.438	-134.3606	68	5	3	5832	0	13	25
G-H	-14.5731	-62.357	-254.992	-331.9221	97	16	3	10399	3	39	23

Interface residues

• A-B: ALA160A, ALA16A, ALA46B, ALA50A, ALA61A, ARG42B, ARG46A, ARG48A, ARG54B, ARG72B, ARG74B, ASN116A, ASN69A, ASN83A, ASN96A, ASN97A, ASP32B, ASP39B, ASP42A, ASP71A, ASP72A, CYS115A, CYS15A, GLN101A, GLN119A, GLN159A, GLN17A, GLN31B, GLN40A, GLN40B, GLN41B, GLN49B, GLN65A, GLN79A, GLU34B, GLU43A, GLU44A, GLU45A, GLU51A, GLU57A, GLU58A, GLU68A, GLU91A, GLU99A, GLY10B, GLY35B, GLY47B, GLY52A, GLY53A, GLY74A, GLY75B, HIS120A, HIS68B, HIS94A, ILE114A, ILE13B, ILE30B, ILE36B, ILE44B, ILE78A, ILE81A, ILE92A, ILE93A, LEU14A, LEU156A, LEU41A, LEU50B, LEU67B, LEU69B, LEU71B, LEU73B, LEU8B, LYS118A, LYS11B, LYS29B, LYS33B, LYS48B, LYS6B, LYS86A, PHE122A, PHE13A, PHE164A, PHE45B, PHE62A, PHE75A, PHE76A, PHE95A, PRO37B, PRO66A, PRO98A, SER162A, SER56A, SER67A, SER77A, SER82A, THR14B, THR66B, THR73A, THR7B, THR9B, TRP121A, TYR100A, TYR117A, TYR161A, TYR59A, TYR59B, VAL163A, VAL70B, VAL80A
• A-C: ALA175C, ASN133A, ASP146A, ASP176C, ASP3A, ASP3C, CYS148A, CYS173C, GLN177C, GLN180C, GLU142A, GLU174C, GLY140A, GLY1A, GLY1C, HIS130A, ILE144A, ILE181C, ILE182C, ILE5A, ILE5C, LEU143A, LEU178A, LEU178C, LEU179A, LEU179C, LYS129A, PHE127A, PHE132A, PHE4A, PHE4C, PHE6C, PRO141A, SER145A, THR147A, TRP131A
• A-E: ALA175A, ASN133E, ASP146E, ASP172A, ASP176A, ASP3A, ASP3A9, ASP3E, CB5.6245130.93097, CYS148E, CYS173A, GLN177A, GLN180A, GLU142E, GLU174A, GLU185E, GLU186E, GLY140E, GLY1E, HIS130A, HIS130E, HIS7A, ILE144E, ILE181A, ILE182E, ILE5A, ILE5E, LEU143A, LEU143E, LEU178A, LEU178E, LEU179A, LEU179E, LYS129A, LYS129E, PHE127E, PHE132A, PHE132E, PHE4A, PHE4E, PHE6A, PRO141E, SER145E, TRP131E
• C-D: ALA160C, ALA16C, ALA46D, ALA50C, ALA61C, ALA84C, ARG42D, ARG46C, ARG48C, ARG54D, ARG72D, ARG74D, ASN116C, ASN69C, ASN83C, ASN96C, ASN97C, ASP32D, ASP39D, ASP42C, ASP71C, ASP72C, CYS115C, CYS15C, GLN101C, GLN119C, GLN159C, GLN17C, GLN31D, GLN40C, GLN40D, GLN41D, GLN49D, GLN65C, GLN79C, GLU34D, GLU43C, GLU44C, GLU45C, GLU51C, GLU51D, GLU57C, GLU58C, GLU68C, GLU91C, GLU99C, GLY10D, GLY35D, GLY47D, GLY52C, GLY53C, GLY74C, GLY75D, HIS120C, HIS68D, HIS94C, ILE114C, ILE13D, ILE30D, ILE36D, ILE44D, ILE78C, ILE81C, ILE92C, ILE93C, LEU14C, LEU41C, LEU60C, LEU67D, LEU69D, LEU71D, LEU73D, LEU8D, LYS102C, LYS118C, LYS11D, LYS29D, LYS33D, LYS48D, LYS6D, LYS86C, PHE122C, PHE13C, PHE164C, PHE45D, PHE62C, PHE75C, PHE76C, PHE95C, PRO37D, PRO38D, PRO66C, PRO98C, SER162C, SER56C, SER67C, SER77C, SER82C, THR55C, THR66D, THR73C, THR7D, THR9D, TRP121C, TYR100C, TYR117C, TYR161C, TYR59C, TYR59D, VAL163C, VAL54C, VAL70D, VAL80C
• C-E: ALA139C, ALA175C, ARG125C, ASN133C, ASP172E, ASP176C, ASP176E, ASP3C, CYS173C, CYS173E, GLN177C, GLN177E, GLN180E, GLN25C, GLU142C, GLU174C, GLU174E, GLU185E, GLU186E, GLY128C, GLY140C, GLY1C, HIS130C, HIS7C, ILE144C, ILE181C, ILE181E, ILE182E, ILE5C, LEU134C, LEU138C, LEU143C, LEU178C, LEU178E, LEU179C, LEU179E, LYS126C, LYS129C, LYS9C, PHE127C, PHE132C, PHE4C, PHE4E, PHE6C, PRO141C, SER183E, TRP131C, VAL184E
• C-G: ALA139C, ALA150C, ALA154C, ALA160C, ALA61G, ARG155C, ASN116C, ASN133C, ASN135C, ASN151C, ASP71G, ASP72G, CYS115C, CYS148C, CYS15C, GLN10C, GLN119C, GLN157C, GLN158C, GLN159C, GLN64G, GLN65G, GLU11C, GLU142C, GLU57G, GLU58G, GLU68G, GLY12C, GLY140C, GLY52G, GLY53G, HIS120C, HIS39G, ILE114C, ILE124C, ILE144C, LEU134C, LEU137C, LEU138C, LEU143C, LEU149C, LEU153C, LEU156C, LEU60G, LEU63G, LYS118C, LYS9C, PHE113C, PHE122C, PHE132C, PHE13C, PHE13G, PHE152C, PHE62G, PRO66G, SER136C, SER145C, SER162C, SER56G, SER67G, THR123C, THR147C, THR55G, THR73G, TRP121C, TRP131C, TYR117C, TYR161C, TYR59G, VAL163C, VAL54G
• C-H: ARG74H, LYS118C
• E-F: ALA160E, ALA16E, ALA46F, ALA50E, ALA61E, ALA84E, ARG42F, ARG46E, ARG48E, ARG72F, ARG74F, ASN116E, ASN69E, ASN83E, ASN96E, ASN97E, ASP32F, ASP39F, ASP42E, ASP71E, ASP72E, CYS115E, CYS15E, GLN10E, GLN119E, GLN157E, GLN17E, GLN31F, GLN40E, GLN40F, GLN41F, GLN49F, GLN65E, GLN79E, GLU34F, GLU43E, GLU44E, GLU45E, GLU51E, GLU57E, GLU58E, GLU68E, GLU91E, GLU99E, GLY10F, GLY35F, GLY47F, GLY52E, GLY53E, GLY74E, GLY75F, HIS120E, HIS68F, HIS94E, ILE114E, ILE13F, ILE30F, ILE36F, ILE44F, ILE78E, ILE81E, ILE92E, ILE93E, LEU14E, LEU41E, LEU50F, LEU60E, LEU67F, LEU69F, LEU71F, LEU73F, LEU8F, LYS118E, LYS11F, LYS29F, LYS33F, LYS48F, LYS6F, LYS86E, PHE122E, PHE13E, PHE164E, PHE45F, PHE62E, PHE75E, PHE76E, PHE95E, PRO37F, PRO38F, PRO66E, PRO98E, SER162E, SER56E, SER67E, SER77E, SER82E, THR14F, THR66F, THR73E, THR7F, THR9F, TRP121E, TYR100E, TYR117E, TYR161E, TYR59E, TYR59F, VAL163E, VAL70F, VAL80E
• E-G: ALA35E, ALA35G, ALA38E, ALA38G, ALA84E, ALA84G, ASN21E, ASN21G, ASN83E, ASN83G, ASP169E, ASP169G, ASP172E, ASP172G, CYS173E, CYS173G, GLN177G, GLN25E, GLN25G, GLN40E, GLN40G, GLU174E, GLU174G, GLU27E, GLU27G, GLU33E, GLU33G, GLU43E, GLU43G, GLY26E, GLY26G, GLY89E, GLY89G, HIS39E, HIS39G, ILE37E, ILE37G, LEU170E, LEU170G, LEU24E, LEU24G, LEU34E, LEU34G, LEU41G, LEU90E, LYS86E, LYS86G, PHE29E, PHE29G, PHE6E, PHE6G, PHE87E, PHE87G, PRO171E, PRO171G, PRO31E, PRO31G, SER30E, SER30G, SER36E, SER36G, TRP88E, TRP88G, TYR28E, TYR28G, VAL32E, VAL32G, VAL80G
• G-H: ALA160G, ALA16G, ALA46H, ALA50G, ALA84G, ARG42H, ARG46G, ARG48G, ARG72H, ARG74H, ASN116G, ASN69G, ASN83G, ASN96G, ASN97G, ASP32H, ASP39H, ASP42G, ASP71G, CYS115G, CYS15G, GLN119G, GLN157G, GLN17G, GLN31H, GLN40G, GLN40H, GLN49H, GLN79G, GLU34H, GLU43G, GLU44G, GLU45G, GLU51G, GLU58G, GLU68G, GLU91G, GLU99G, GLY10H, GLY35H, GLY47H, GLY52G, GLY53G, GLY74G, GLY75H, HIS120G, HIS68H, HIS94G, ILE114G, ILE30H, ILE36H, ILE44H, ILE78G, ILE81G, ILE92G, ILE93G, LEU14G, LEU41G, LEU67H, LEU69H, LEU71H, LEU73H, LEU8H, LYS102G, LYS118G, LYS11H, LYS29H, LYS33H, LYS48H, LYS6H, LYS86G, PHE13G, PHE164G, PHE45H, PHE75G, PHE76G, PHE95G, PRO37H, PRO38H, PRO98G, SER162G, SER67G, SER77G, SER82G, THR55G, THR66H, THR73G, THR7H, THR9H, TRP121G, TYR100G, TYR117G, TYR161G, VAL163G, VAL54G, VAL70H, VAL80G