3GZ8

cocrystal structure of nudix domain of shewanella oneidensis nrtr complexed with adp ribose

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 133
  • Norm. En. per Res.: -4.4008
• Hub Node: A(2)

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	-52.9133	-52.926	-446.602	-552.4413	131	24	9	16059	4	36	17
A-D	-10.7654	26.6125	-144.599	-128.7519	63	6	5	5981	0	15	15
B-C	-11.2061	25.171	-149.556	-135.591	59	3	5	5825	0	14	15
B-D	0.0	0.0	-6.5856	-6.5856	27	0	0	505	0	4	3
C-D	-78.6047	-56.5718	-450.125	-585.3015	133	25	8	16374	5	36	19

Interface residues

• A-B: ALA17A, ALA17B, ALA4A, ALA4B, ALA8B, ALA97A, ALA97B, ARG152A, ARG152B, ARG41A, ARG41B, ARG71B, ARG95A, ARG95B, ARG98A, ARG98B, ASN43A, ASN43B, ASN92A, ASN92B, ASN93A, ASN93B, ASP11A, ASP11B, ASP58A, ASP58B, ASP62A, ASP62B, ASP96A, ASP96B, CYS105A, CYS105B, CYS61A, CYS61B, CYS88A, CYS88B, GLN148A, GLN148B, GLN18A, GLN18B, GLN67A, GLN67B, GLN86A, GLN86B, GLU3A, GLU3B, GLU59A, GLU59B, GLU5A, GLU5B, GLU63A, GLU63B, GLU66A, GLU66B, GLY48A, GLY91A, GLY91B, GLY99A, GLY99B, HIS44A, HIS44B, ILE57A, ILE57B, LEU19A, LEU19B, LEU20A, LEU20B, LEU47A, LEU47B, LEU49A, LEU49B, LEU65A, LEU65B, LEU7A, LEU7B, LEU87A, LEU87B, LYS13A, LYS13B, LYS16A, LYS16B, MET1A, MET1B, PHE140A, PHE140B, PHE15A, PHE15B, PHE46A, PHE46B, PHE56A, PHE56B, PRO12A, PRO12B, PRO45A, PRO45B, SER101A, SER101B, SER64A, SER64B, SER94A, SER94B, THR103A, THR103B, THR21A, THR21B, THR2A, THR2B, THR60A, THR60B, THR68A, THR68B, THR89A, THR89B, TRP100A, TRP100B, TYR106A, TYR106B, TYR10A, TYR10B, TYR6A, TYR6B, VAL102A, VAL102B, VAL104A, VAL104B, VAL22A, VAL22B, VAL69A, VAL69B, VAL90A, VAL90B
• A-D: ALA131D, ALA139D, ALA74A, ALA78A, ARG150D, ARG152D, ARG71A, ARG95D, ASP132D, ASP141D, ASP58A, ASP62A, CYS61A, GLN113A, GLN118A, GLN135D, GLN144D, GLN148D, GLN67A, GLU147D, GLU151D, GLU59A, GLU63A, GLU66A, GLU75A, GLU85A, HIS142D, ILE119A, ILE146D, ILE84A, LEU109A, LEU130D, LEU134D, LEU138D, LEU143D, LEU145D, LEU153D, LEU34D, LEU49D, LEU65A, LEU70A, LEU73A, LYS72A, LYS76A, MET110A, MET136D, PHE140D, PHE46D, PRO129D, PRO137D, PRO81A, PRO82A, SER111A, SER64A, THR154D, THR60A, THR68A, THR77A, TYR83A, VAL133D, VAL69A, VAL79A, VAL80A
• B-C: ALA131B, ALA139B, ALA74C, ALA78C, ARG150B, ARG152B, ARG71C, ASP132B, ASP141B, ASP58C, ASP62C, CYS61C, GLN113C, GLN118C, GLN135B, GLN144B, GLN148B, GLN67C, GLU147B, GLU151B, GLU59C, GLU63C, GLU66C, GLU75C, GLU85C, HIS142B, ILE119C, ILE146B, ILE84C, LEU109C, LEU130B, LEU134B, LEU138B, LEU143B, LEU145B, LEU153B, LEU34B, LEU49B, LEU65C, LEU70C, LEU73C, LYS72C, MET110C, MET136B, PHE140B, PHE46B, PRO137B, PRO81C, PRO82C, SER111C, SER64C, THR154B, THR60C, THR68C, TYR83C, VAL133B, VAL69C, VAL79C, VAL80C
• B-D: ALA139B, ALA139D, ARG95B, ARG95D, ASN92B, ASN92D, ASN93B, ASN93D, ASP141B, ASP141D, ASP96B, ASP96D, GLN144B, GLN144D, GLY91D, LEU138B, LEU138D, LEU49D, PHE140B, PHE140D, PHE46B, PHE46D, PRO137B, PRO137D, SER94B, SER94D, VAL90D
• C-D: ALA14D, ALA17C, ALA17D, ALA4C, ALA4D, ALA97C, ALA97D, ARG152C, ARG152D, ARG41C, ARG41D, ARG71D, ARG95C, ARG95D, ARG98C, ARG98D, ASN43C, ASN43D, ASN92C, ASN92D, ASN93C, ASN93D, ASP11C, ASP11D, ASP58C, ASP58D, ASP62C, ASP62D, ASP96C, ASP96D, CYS105C, CYS105D, CYS61C, CYS61D, CYS88C, CYS88D, GLN148C, GLN148D, GLN155C, GLN18C, GLN18D, GLN67C, GLN67D, GLN86C, GLN86D, GLU3C, GLU3D, GLU59C, GLU59D, GLU5C, GLU5D, GLU63C, GLU63D, GLU66C, GLU66D, GLY48D, GLY91C, GLY91D, GLY99C, GLY99D, HIS0C, HIS44C, HIS44D, ILE57C, ILE57D, LEU19C, LEU19D, LEU20C, LEU20D, LEU47C, LEU47D, LEU49C, LEU49D, LEU65C, LEU65D, LEU7C, LEU7D, LEU87C, LEU87D, LYS13C, LYS13D, LYS16C, LYS16D, MET1C, MET1D, PHE140C, PHE140D, PHE15C, PHE15D, PHE46C, PHE46D, PHE56C, PHE56D, PRO12C, PRO12D, PRO45C, PRO45D, SER101C, SER101D, SER64C, SER64D, SER94C, SER94D, THR103C, THR103D, THR21C, THR21D, THR2C, THR2D, THR60C, THR60D, THR68C, THR68D, THR89C, THR89D, TRP100C, TRP100D, TYR106C, TYR106D, TYR10C, TYR10D, TYR6C, TYR6D, VAL102C, VAL102D, VAL104C, VAL104D, VAL22C, VAL22D, VAL69C, VAL69D, VAL90C, VAL90D