3GUR

crystal structure of mu class glutathione s-transferase (gstm2-2) in complex with glutathione and 6-(7-nitro-2,1,3-benzoxadiazol-4- ylthio)hexanol (nbdhex)

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 120
  • Norm. En. per Res.: -4.8918
• Hub Node: B(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	-17.7997	-198.9397	-359.052	-575.7914	120	5	14	13628	6	59	54
B-C	0.0	22.1781	-12.6006	9.5776	16	0	0	696	0	10	12
B-D	0.0	0.0	-3.6401	-3.6401	17	0	0	320	0	9	2
C-D	-19.1909	-205.476	-362.354	-587.0209	120	4	14	13842	6	61	56

Interface residues

• A-B: ALA74A, ALA74B, ARG77A, ARG77B, ARG81A, ARG81B, ARG95A, ARG95B, ASN101A, ASN101B, ASN58A, ASN58B, ASN73A, ASN73B, ASP105A, ASP105B, ASP55A, ASP55B, ASP64A, ASP64B, ASP97A, ASP97B, GLN102A, GLN102B, GLN109A, GLN109B, GLN139A, GLN139B, GLN71A, GLN71B, GLN93A, GLN93B, GLU100A, GLU100B, GLU132A, GLU132B, GLU88A, GLU90A, GLU90B, GLU92A, GLU92B, GLU96A, GLU96B, HIS67A, HIS67B, ILE69A, ILE69B, ILE75A, ILE75B, ILE79A, ILE79B, ILE94A, ILE94B, ILE98A, ILE98B, LEU12A, LEU12B, LEU134A, LEU134B, LEU136A, LEU136B, LEU141A, LEU141B, LEU163A, LEU54A, LEU54B, LEU62A, LEU62B, LEU76A, LEU76B, LEU99A, LEU99B, LYS112A, LYS112B, LYS135A, LYS135B, LYS49A, LYS49B, LYS68A, LYS68B, LYS82A, LYS82B, LYS91A, LYS91B, MET104A, MET104B, MET108A, MET108B, MET133A, MET133B, PHE103A, PHE103B, PHE140A, PHE140B, PHE147A, PHE147B, PHE154A, PHE154B, PHE50A, PHE50B, PHE56A, PHE56B, PRO57A, PRO57B, SER106A, SER106B, SER138A, SER138B, SER72A, SER72B, SER89A, SER89B, THR66A, THR66B, THR70A, THR70B, TYR137A, TYR137B, TYR78A, TYR78B
• B-C: ALA212B, ALA37B, ASN216B, ASP36B, ASP39B, GLN93C, GLU88C, GLU90C, GLU92C, GLY35B, LYS210B, LYS91C, PRO38B, SER89C, TYR40B, VAL213B
• B-D: ALA212B, ALA37B, ARG81D, ASN216B, ASP116B, ASP118B, GLU120B, GLY65D, HIS67D, LYS68D, LYS82D, PHE119B, PRO117B, PRO38B, THR66D, TRP214B, VAL213B
• C-D: ALA74C, ALA74D, ARG77C, ARG77D, ARG81C, ARG81D, ARG95C, ARG95D, ASN101C, ASN101D, ASN58C, ASN58D, ASN73C, ASN73D, ASP105C, ASP105D, ASP55C, ASP55D, ASP64C, ASP64D, ASP97C, ASP97D, GLN102C, GLN102D, GLN109C, GLN109D, GLN139C, GLN139D, GLN71C, GLN71D, GLN93C, GLN93D, GLU100C, GLU100D, GLU132C, GLU132D, GLU88C, GLU90C, GLU90D, GLU92C, GLU92D, GLU96C, GLU96D, GLY65D, HIS67C, HIS67D, ILE69C, ILE69D, ILE75C, ILE75D, ILE79C, ILE79D, ILE94C, ILE94D, ILE98C, ILE98D, LEU134C, LEU134D, LEU136C, LEU136D, LEU141C, LEU141D, LEU163C, LEU163D, LEU54C, LEU54D, LEU62C, LEU62D, LEU76C, LEU76D, LEU99C, LEU99D, LYS112C, LYS112D, LYS135C, LYS135D, LYS49C, LYS49D, LYS68C, LYS68D, LYS82C, LYS82D, LYS91C, LYS91D, MET104C, MET104D, MET108C, MET108D, MET133C, MET133D, PHE103C, PHE103D, PHE140C, PHE140D, PHE147C, PHE147D, PHE154C, PHE154D, PHE50C, PHE50D, PHE56C, PHE56D, PRO57C, PRO57D, SER106C, SER106D, SER138C, SER138D, SER72C, SER72D, SER89C, SER89D, THR66C, THR66D, THR70C, THR70D, TYR137C, TYR137D, TYR78C, TYR78D