1TU8

structure of onchoverca volvulus pi-class glutathione s- transferase with its kompetitive inhibitor s-hexyl-gsh

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 129
  • Norm. En. per Res.: -4.2697
• 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	-56.5289	-147.7211	-351.337	-555.587	132	18	0	13221	13	46	35
A-C	0.0	0.0	-0.1201	-0.1201	5	0	0	45	0	3	1
B-C	0.0	0.0	-0.3981	-0.3981	7	0	0	88	0	1	0
B-D	0.0	0.0	-0.0019	-0.0019	2	0	0	1	0	1	0
C-D	-56.0567	-145.5481	-349.186	-550.7909	129	15	0	13507	12	46	36

Interface residues

• A-B: ALA126A, ALA126B, ALA65A, ALA65B, ARG103A, ARG103B, ARG135A, ARG135B, ARG68A, ARG68B, ARG72A, ARG72B, ARG95A, ARG95B, ASN77A, ASN77B, ASN80A, ASN80B, ASP55A, ASP55B, ASP57A, ASP57B, ASP88A, ASP88B, ASP96A, ASP96B, CYS52A, CYS91A, CYS91B, GLN44A, GLN44B, GLN46A, GLN46B, GLN49A, GLN49B, GLN58A, GLN58B, GLN59A, GLN59B, GLN62A, GLN62B, GLU124A, GLU124B, GLU129A, GLU129B, GLU81A, GLU81B, GLU83A, GLU83B, GLU92A, GLU92B, GLY123A, GLY123B, GLY48A, GLY48B, GLY56A, GLY64A, GLY64B, GLY93A, GLY93B, HIS69A, HIS69B, ILE60A, ILE60B, ILE66A, ILE66B, ILE87A, ILE87B, LEU125A, LEU131A, LEU131B, LEU132A, LEU13A, LEU13B, LEU154A, LEU154B, LEU53A, LEU53B, LEU67A, LEU67B, LEU70A, LEU70B, LEU97A, LEU97B, LYS100A, LYS100B, LYS127A, LYS127B, LYS130A, LYS130B, LYS42A, LYS42B, LYS73A, LYS73B, MET104A, MET107A, MET107B, MET82A, MET82B, MET89A, MET89B, PHE128A, PHE128B, PHE38B, PHE45A, PHE45B, PHE47A, PHE47B, PHE90A, PHE90B, SER43A, SER43B, SER63A, SER63B, THR102A, THR134A, THR134B, THR84A, THR84B, THR85A, THR85B, TYR106A, TYR149A, TYR149B, TYR86A, TYR86B, VAL61A, VAL61B, VAL94A, VAL94B, VAL99A, VAL99B
• A-C: ASP36C, ASP37C, LYS130A, SER39C, SER40C
• B-C: ASP57B, GLN44B, GLN44C, GLN59B, SER39C, SER40C, SER43C
• B-D: ASP57B, LYS130D
• C-D: ALA126C, ALA126D, ALA65C, ALA65D, ALA71C, ALA71D, ARG103C, ARG103D, ARG135C, ARG135D, ARG68C, ARG68D, ARG72C, ARG72D, ARG95C, ARG95D, ASN77C, ASN77D, ASN80C, ASN80D, ASP55C, ASP55D, ASP57C, ASP57D, ASP88C, ASP88D, ASP96C, ASP96D, CYS52C, CYS91C, CYS91D, GLN44C, GLN44D, GLN46C, GLN46D, GLN49C, GLN49D, GLN58C, GLN58D, GLN59C, GLN59D, GLN62C, GLN62D, GLU124C, GLU124D, GLU129C, GLU81C, GLU81D, GLU83C, GLU83D, GLU92C, GLU92D, GLY123C, GLY123D, GLY48C, GLY48D, GLY64C, GLY64D, GLY93C, GLY93D, HIS69C, HIS69D, ILE60C, ILE60D, ILE66C, ILE66D, ILE87C, ILE87D, LEU131C, LEU131D, LEU13C, LEU13D, LEU154C, LEU154D, LEU53C, LEU53D, LEU67C, LEU67D, LEU70C, LEU70D, LEU97C, LEU97D, LYS100C, LYS100D, LYS127C, LYS127D, LYS130C, LYS130D, LYS42C, LYS42D, LYS73C, LYS73D, MET107C, MET107D, MET82C, MET82D, MET89C, MET89D, PHE128C, PHE128D, PHE38D, PHE45C, PHE45D, PHE47C, PHE47D, PHE90C, PHE90D, SER43C, SER43D, SER63C, SER63D, THR102C, THR134C, THR134D, THR84C, THR84D, THR85C, THR85D, TYR106C, TYR149C, TYR149D, TYR86C, TYR86D, VAL61C, VAL61D, VAL94C, VAL94D, VAL99C, VAL99D