2F3M

structure of human glutathione s-transferase m1a-1a complexed with 1-(s-(glutathionyl)-2,4,6- trinitrocyclohexadienate anion

• Total interactions analyzed: 15
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 121
  • Norm. En. per Res.: -3.8161
• 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	-10.0805	-118.6223	-333.041	-461.7438	121	3	14	12847	8	66	48
A-D	0.0	1.3804	-7.9261	-6.5456	21	0	0	514	0	13	12
C-D	-20.4579	-117.4076	-318.203	-456.0684	121	3	12	12535	8	65	48
C-E	-42.1426	5.615	-65.9599	-102.4875	52	7	0	3105	3	28	32
E-F	-9.2677	-118.2832	-331.235	-458.7859	121	2	14	12834	8	66	48

Interface residues

• A-B: ALA66A, ALA66B, ALA74A, ALA74B, ARG144A, ARG144B, ARG81A, ARG81B, ARG95A, ARG95B, ASN101A, ASN101B, ASN106A, ASN106B, ASN58A, ASN58B, ASN73A, ASN73B, ASP105A, ASP105B, ASP55A, ASP55B, ASP64A, ASP64B, ASP97A, ASP97B, CYS77A, CYS77B, CYS86A, CYS86B, GLN102A, GLN102B, GLN109A, GLN109B, GLN71A, GLN71B, GLU100A, GLU100B, GLU132A, GLU132B, GLU139A, GLU139B, GLU90A, GLU90B, GLU91A, GLU91B, GLU92A, GLU92B, HIS67A, HIS67B, ILE69A, ILE69B, ILE75A, ILE75B, ILE79A, ILE79B, ILE94A, ILE94B, ILE98A, ILE98B, LEU134A, LEU134B, LEU136A, LEU136B, LEU141A, LEU141B, LEU180A, LEU54A, LEU54B, LEU62A, LEU62B, LEU76A, LEU76B, LEU99A, LEU99B, LYS133A, LYS133B, LYS135A, LYS135B, LYS49A, LYS49B, LYS68A, LYS68B, LYS82A, LYS82B, LYS93A, LYS93B, MET104A, MET104B, MET108A, MET108B, MET112A, MET112B, PHE140A, PHE140B, PHE147A, PHE147B, PHE50A, PHE50B, PHE56A, PHE56B, PRO57A, PRO57B, SER138A, SER138B, SER72A, SER72B, THR103A, THR103B, THR70A, THR70B, THR89A, THR89B, TYR137A, TYR137B, TYR78A, TYR78B, VAL159A, VAL159B, VAL96A, VAL96B
• A-D: ALA195A, ARG201A, ASP175D, ASP8A, GLN44A, GLU120D, GLU170D, LEU127D, LEU203A, LYS123D, LYS172D, LYS181D, LYS198A, LYS31A, PHE119D, PHE169D, PRO171D, SER199A, SER200A, THR33A, TRP214D
• C-D: ALA66C, ALA66D, ALA74C, ALA74D, ARG144C, ARG144D, ARG81C, ARG81D, ARG95C, ARG95D, ASN101C, ASN101D, ASN106C, ASN106D, ASN58C, ASN58D, ASN73C, ASN73D, ASP105C, ASP105D, ASP55C, ASP55D, ASP64C, ASP64D, ASP97C, ASP97D, CYS77C, CYS77D, CYS86C, CYS86D, GLN102C, GLN102D, GLN109C, GLN109D, GLN71C, GLN71D, GLU100C, GLU100D, GLU132C, GLU132D, GLU139C, GLU139D, GLU90C, GLU90D, GLU91C, GLU91D, GLU92C, GLU92D, HIS67C, HIS67D, ILE69C, ILE69D, ILE75C, ILE75D, ILE79C, ILE79D, ILE94C, ILE94D, ILE98C, ILE98D, LEU134C, LEU134D, LEU136C, LEU136D, LEU141C, LEU141D, LEU180D, LEU54C, LEU54D, LEU76C, LEU76D, LEU99C, LEU99D, LYS133C, LYS133D, LYS135C, LYS135D, LYS49C, LYS49D, LYS68C, LYS68D, LYS82C, LYS82D, LYS93C, LYS93D, MET104C, MET104D, MET108C, MET108D, MET112C, MET112D, PHE140C, PHE140D, PHE147C, PHE147D, PHE50C, PHE50D, PHE56C, PHE56D, PRO57C, PRO57D, SER138C, SER138D, SER72C, SER72D, THR103C, THR103D, THR70C, THR70D, THR89C, THR89D, TYR137C, TYR137D, TYR78C, TYR78D, VAL159C, VAL159D, VAL162C, VAL162D, VAL96C, VAL96D
• C-E: ALA195C, ARG167C, ARG167E, ARG186C, ARG186E, ASN150C, ASN150E, ASN179C, ASN179E, ASP175E, ASP182C, ASP182E, ASP24C, GLU188C, GLU188E, GLU191C, GLU191E, GLY189C, GLY189E, ILE152C, ILE184C, ILE184E, ILE193C, ILE193E, LEU174E, LEU180E, LEU190C, LEU190E, LEU85C, LYS151C, LYS181C, LYS181E, LYS192C, LYS192E, LYS198C, LYS198E, PHE183C, PHE183E, PHE187C, PHE187E, PRO145C, PRO145E, PRO178C, PRO178E, SER185C, SER185E, SER194C, SER194E, TRP146C, TRP146E, TYR22C, TYR22E
• E-F: ALA66E, ALA66F, ALA74E, ALA74F, ARG144E, ARG144F, ARG81E, ARG81F, ARG95E, ARG95F, ASN101E, ASN101F, ASN106E, ASN106F, ASN58E, ASN58F, ASN73E, ASN73F, ASP105E, ASP105F, ASP55E, ASP55F, ASP64E, ASP64F, ASP97E, ASP97F, CYS77E, CYS77F, CYS86E, CYS86F, GLN102E, GLN102F, GLN109E, GLN109F, GLN71E, GLN71F, GLU100E, GLU100F, GLU132E, GLU132F, GLU139E, GLU139F, GLU90E, GLU90F, GLU91E, GLU91F, GLU92E, GLU92F, HIS67E, HIS67F, ILE69E, ILE69F, ILE75E, ILE75F, ILE79E, ILE79F, ILE94E, ILE94F, ILE98E, ILE98F, LEU134E, LEU134F, LEU136E, LEU136F, LEU141E, LEU141F, LEU180E, LEU54E, LEU54F, LEU62E, LEU62F, LEU76E, LEU76F, LEU99E, LEU99F, LYS133E, LYS133F, LYS135E, LYS135F, LYS49E, LYS49F, LYS68E, LYS68F, LYS82E, LYS82F, LYS93E, LYS93F, MET104E, MET104F, MET108E, MET108F, MET112E, MET112F, PHE140E, PHE140F, PHE147E, PHE147F, PHE50E, PHE50F, PHE56E, PHE56F, PRO57E, PRO57F, SER138E, SER138F, SER72E, SER72F, THR103E, THR103F, THR70E, THR70F, THR89E, THR89F, TYR137E, TYR137F, TYR78E, TYR78F, VAL159E, VAL159F, VAL96E, VAL96F