3PKI

human sirt6 crystal structure in complex with adp ribose

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 66
  • Norm. En. per Res.: -3.3143
• 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	-49.7459	-4.9827	-186.334	-241.0626	86	9	0	7871	0	22	25
A-C	-51.7446	-3.4482	-174.402	-229.5948	78	9	0	7308	0	17	16
A-D	0.0	0.0	-0.1444	-0.1444	2	0	0	24	0	2	4
A-E	-24.4718	41.7741	-243.632	-226.3297	120	4	1	9814	4	38	46
B-C	-47.6063	-4.6397	-166.5	-218.746	66	7	0	6641	0	15	15
B-E	0.0	0.0	-0.3144	-0.3144	2	0	0	45	0	2	4
B-F	-18.6347	37.7292	-237.652	-218.5574	116	2	1	9666	4	38	46
C-D	-26.6718	33.7711	-243.74	-236.6406	118	3	1	9608	4	38	46
C-F	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	2	4
D-E	-51.1241	-5.2	-173.844	-230.1682	71	7	0	7122	0	15	15
D-F	-69.9262	-4.7515	-204.619	-279.2967	88	8	0	8150	0	22	25
E-F	-43.8394	-3.5964	-165.992	-213.4277	67	9	0	6858	0	15	15

Interface residues

• A-B: ALA167A, ALA169A, ALA174A, ALA205B, ALA283A, ARG101A, ARG119A, ARG148A, ARG162A, ARG170A, ARG173A, ARG203B, ARG229B, ARG230B, ARG233B, ARG278A, ARG282A, ARG289B, ARG37B, ASN204B, ASP149A, ASP206B, ASP275A, CYS164A, GLN41B, GLN98B, GLU137A, GLU270B, GLU281A, GLU85A, GLY121A, GLY153A, GLY171A, GLY231B, GLY232B, GLY268B, GLY276A, LEU163A, LEU179A, LEU207B, LEU267B, LEU269B, LEU280A, LEU284A, LEU284B, LEU287B, LEU295B, LEU38B, LYS168A, LYS228B, LYS294B, MET134A, PHE122A, PHE135A, PRO123A, PRO277A, PRO285A, PRO285B, PRO286B, PRO288B, PRO290B, PRO291B, PRO293B, SER120A, SER42B, SER43B, SER44B, THR144A, THR150A, THR154A, THR160A, THR165A, THR227B, THR292B, TRP274A, TRP40B, TYR146A, VAL102B, VAL118A, VAL136A, VAL147A, VAL151A, VAL152A, VAL166A, VAL279A, VAL97A
• A-C: ALA167C, ALA205A, ALA283C, ARG101C, ARG119C, ARG124C, ARG148C, ARG162C, ARG230A, ARG233A, ARG278C, ARG282C, ARG289A, ARG37A, ASN204A, ASP149C, ASP206A, ASP275C, CYS164C, GLN41A, GLN98A, GLU137C, GLU270A, GLU281C, GLU85C, GLY121C, GLY153C, GLY231A, GLY232A, GLY268A, GLY276C, LEU163C, LEU179C, LEU207A, LEU267A, LEU269A, LEU280C, LEU284A, LEU284C, LEU287A, LEU295A, LEU38A, LYS168C, LYS294A, MET134C, PHE122C, PHE135C, PRO123C, PRO277C, PRO285A, PRO285C, PRO286A, PRO288A, PRO290A, PRO291A, PRO293A, SER120C, SER42A, SER43A, SER44A, THR144C, THR150C, THR154C, THR160C, THR165C, THR292A, TRP274C, TRP40A, TYR146C, VAL102A, VAL118C, VAL136C, VAL147C, VAL151C, VAL152C, VAL166C, VAL279C, VAL97C
• A-D: GLU270A, GLU270D
• A-E: ALA273A, ALA273E, ALA56A, ALA56E, ALA77A, ALA77E, ALA87A, ALA87E, ARG119A, ARG262A, ARG262E, ARG278A, ARG278E, ARG74A, ARG74E, ARG88A, ARG88E, ASP257A, ASP257E, ASP275A, ASP275E, ASP61A, ASP61E, ASP81A, ASP81E, GLN240A, GLN240E, GLN91A, GLN91E, GLU20A, GLU20E, GLU258A, GLU258E, GLU270A, GLU270E, GLU85A, GLU85E, GLY254A, GLY254E, GLY276A, GLY276E, GLY52A, GLY52E, GLY58A, GLY58E, GLY64A, GLY64E, GLY67A, GLY67E, GLY75A, GLY75E, HIS66A, HIS66E, ILE271A, ILE271E, ILE59A, ILE59E, LEU116A, LEU116E, LEU239A, LEU239E, LEU28A, LEU28E, LEU76A, LEU76E, LYS79A, LYS79E, MET260E, MET71A, MET71E, MET94A, MET94E, PHE22A, PHE22E, PHE80A, PHE80E, PHE84A, PHE84E, PRO272A, PRO272E, PRO277A, PRO277E, PRO60A, PRO60E, PRO65A, PRO65E, PRO78A, PRO78E, PRO89A, PRO89E, SER54A, SER54E, SER57A, SER57E, SER86A, SER86E, THR150A, THR261A, THR261E, THR55A, THR55E, THR70A, THR82A, THR82E, THR83A, THR83E, THR90A, THR90E, THR92A, THR92E, TRP274A, TRP274E, TYR255A, TYR255E, VAL256A, VAL256E, VAL259A, VAL259E, VAL68A, VAL68E
• B-C: ALA283B, ARG101B, ARG119B, ARG148B, ARG162B, ARG278B, ARG282B, ARG289C, ARG37C, ASP149B, ASP206C, ASP275B, CYS164B, GLN41C, GLN98C, GLU137B, GLU270C, GLU281B, GLU85B, GLY121B, GLY153B, GLY268C, GLY276B, LEU163B, LEU179B, LEU267C, LEU269C, LEU280B, LEU284B, LEU284C, LEU287C, LEU38C, LYS294C, MET134B, PHE122B, PHE135B, PRO123B, PRO277B, PRO285B, PRO285C, PRO286C, PRO288C, PRO290C, PRO291C, PRO293C, SER120B, SER42C, SER43C, THR144B, THR150B, THR154B, THR160B, THR165B, THR292C, TRP274B, TRP40C, TYR146B, VAL102C, VAL118B, VAL136B, VAL147B, VAL151B, VAL152B, VAL166B, VAL279B, VAL97B
• B-E: GLU270B, GLU270E
• B-F: ALA273B, ALA273F, ALA56B, ALA56F, ALA77B, ALA77F, ALA87B, ALA87F, ARG119F, ARG262B, ARG262F, ARG278B, ARG278F, ARG74B, ARG74F, ARG88B, ARG88F, ASP257B, ASP257F, ASP275B, ASP275F, ASP61B, ASP61F, ASP81B, ASP81F, GLN240B, GLN240F, GLN91B, GLN91F, GLU20B, GLU20F, GLU258B, GLU258F, GLU270B, GLU270F, GLU85B, GLU85F, GLY254B, GLY254F, GLY276B, GLY276F, GLY52B, GLY52F, GLY58B, GLY58F, GLY64B, GLY64F, GLY67B, GLY67F, GLY75B, HIS66B, HIS66F, ILE271B, ILE271F, ILE59B, ILE59F, LEU116B, LEU239B, LEU239F, LEU28B, LEU28F, LEU76B, LEU76F, LYS79B, LYS79F, MET71B, MET71F, MET94B, MET94F, PHE22B, PHE22F, PHE80B, PHE80F, PHE84B, PHE84F, PRO272B, PRO272F, PRO277B, PRO277F, PRO60B, PRO60F, PRO65B, PRO65F, PRO78B, PRO78F, PRO89B, PRO89F, SER54B, SER54F, SER57B, SER57F, SER86B, SER86F, THR150F, THR261B, THR261F, THR55B, THR55F, THR82B, THR82F, THR83B, THR83F, THR90B, THR90F, THR92B, THR92F, TRP274B, TRP274F, TYR255B, TYR255F, VAL256B, VAL256F, VAL259B, VAL259F, VAL68B, VAL68F
• C-D: ALA273C, ALA273D, ALA56C, ALA56D, ALA77C, ALA77D, ALA87C, ALA87D, ARG119D, ARG262C, ARG262D, ARG278C, ARG74C, ARG74D, ARG88C, ARG88D, ASP257C, ASP257D, ASP275C, ASP275D, ASP61C, ASP61D, ASP81C, ASP81D, GLN240C, GLN240D, GLN91C, GLN91D, GLU20C, GLU20D, GLU258C, GLU258D, GLU270C, GLU270D, GLU85C, GLU85D, GLY254C, GLY254D, GLY276C, GLY276D, GLY52C, GLY52D, GLY58C, GLY58D, GLY64C, GLY64D, GLY67C, GLY67D, GLY75D, HIS66C, HIS66D, ILE271C, ILE271D, ILE53D, ILE59C, ILE59D, LEU116C, LEU239C, LEU239D, LEU28C, LEU28D, LEU76C, LEU76D, LYS79C, LYS79D, MET260D, MET71C, MET71D, MET94C, MET94D, PHE22C, PHE22D, PHE80C, PHE80D, PHE84C, PHE84D, PRO272C, PRO272D, PRO277C, PRO277D, PRO60C, PRO60D, PRO65C, PRO65D, PRO78C, PRO78D, PRO89C, PRO89D, SER54C, SER54D, SER57C, SER57D, SER86C, SER86D, THR150D, THR261C, THR261D, THR55C, THR55D, THR70D, THR82C, THR82D, THR83C, THR83D, THR90C, THR90D, THR92C, THR92D, TRP274C, TRP274D, TYR255C, TYR255D, VAL256C, VAL256D, VAL259C, VAL259D, VAL68C, VAL68D
• C-F: GLU270C, GLU270F
• D-E: ALA283E, ARG101E, ARG119E, ARG148E, ARG162E, ARG233D, ARG278E, ARG282E, ARG289D, ARG37D, ASP149E, ASP206D, ASP275E, CYS164E, GLN145E, GLN41D, GLN98D, GLU137E, GLU270D, GLU281E, GLU85E, GLY121E, GLY153E, GLY161E, GLY268D, GLY276E, LEU163E, LEU179E, LEU267D, LEU269D, LEU280E, LEU284D, LEU284E, LEU287D, LEU295D, LEU38D, LYS294D, MET134E, PHE122E, PHE135E, PRO123E, PRO277E, PRO285D, PRO285E, PRO286D, PRO288D, PRO290D, PRO291D, PRO293D, SER120E, SER42D, SER43D, SER44D, THR144E, THR150E, THR154E, THR160E, THR165E, THR292D, TRP274E, TRP40D, TYR146E, VAL102D, VAL118E, VAL136E, VAL147E, VAL151E, VAL152E, VAL166E, VAL279E, VAL39D
• D-F: ALA167D, ALA169D, ALA174D, ALA201F, ALA205F, ALA283D, ARG101D, ARG106F, ARG119D, ARG148D, ARG162D, ARG170D, ARG173D, ARG203F, ARG229F, ARG230F, ARG278D, ARG282D, ARG289F, ARG37F, ASN204F, ASP149D, ASP206F, ASP275D, CYS164D, CYS175D, GLN145D, GLN41F, GLN98F, GLU137D, GLU200F, GLU270F, GLU281D, GLU85D, GLY121D, GLY153D, GLY171D, GLY231F, GLY232F, GLY268F, GLY276D, LEU163D, LEU172D, LEU179D, LEU267F, LEU269F, LEU280D, LEU284D, LEU284F, LEU287F, LYS168D, LYS228F, LYS294F, MET134D, PHE122D, PHE135D, PRO123D, PRO277D, PRO285D, PRO285F, PRO286F, PRO288F, PRO290F, PRO291F, PRO293F, SER120D, SER42F, SER43F, SER44F, THR144D, THR150D, THR154D, THR160D, THR165D, THR227F, THR292F, TRP274D, TRP40F, TYR146D, VAL102F, VAL118D, VAL136D, VAL147D, VAL151D, VAL152D, VAL166D, VAL279D, VAL97D
• E-F: ALA283F, ARG101F, ARG119F, ARG148F, ARG162F, ARG278F, ARG282F, ARG289E, ARG37E, ASP149F, ASP206E, ASP275F, CYS164F, GLN41E, GLN98E, GLU137F, GLU270E, GLU281F, GLU85F, GLY121F, GLY153F, GLY268E, GLY276F, LEU163F, LEU179F, LEU267E, LEU269E, LEU280F, LEU284E, LEU284F, LEU287E, LEU295E, LEU38E, LYS294E, MET134F, PHE122F, PHE135F, PRO123F, PRO277F, PRO285E, PRO285F, PRO286E, PRO288E, PRO290E, PRO291E, PRO293E, SER120F, SER42E, SER43E, THR144F, THR150F, THR154F, THR160F, THR165F, THR292E, TRP274F, TRP40E, TYR146F, VAL102E, VAL118F, VAL136F, VAL147F, VAL151F, VAL152F, VAL166F, VAL279F, VAL97F