3CSI

crystal structure of the glutathione transferase pi allelic variant*c, i104v/a113v, in complex with the chlorambucil- glutathione conjugate

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 137
  • Norm. En. per Res.: -3.7418
• Hub Node: A(3)

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	-54.4357	-80.5831	-377.604	-512.6228	137	15	4	14118	5	47	37
A-C	0.0	-5.7887	-55.7292	-61.5179	41	2	0	2821	0	10	3
A-D	-15.6624	13.1205	-22.862	-25.4039	11	2	0	435	0	2	4
B-C	-15.6375	12.5413	-22.1255	-25.2216	11	2	0	436	0	2	4
B-D	-9.4686	14.1999	-18.6166	-13.8852	28	1	0	1039	0	8	10
C-D	-8.3818	-79.5149	-367.582	-455.4787	133	9	4	13913	4	46	36

Interface residues

• A-B: ALA45A, ALA45B, ALA86A, ALA86B, ALA87A, ALA87B, ARG13A, ARG13B, ARG70A, ARG70B, ARG74A, ARG74B, ASN66A, ASN66B, ASN93A, ASN93B, ASP57A, ASP57B, ASP59A, ASP59B, ASP82A, ASP82B, ASP90A, ASP90B, ASP94A, ASP94B, ASP98A, ASP98B, CYS101A, CYS101B, CYS47A, CYS47B, GLN125A, GLN125B, GLN135A, GLN135B, GLN51A, GLN51B, GLN56B, GLN64A, GLN64B, GLN83A, GLN83B, GLN84A, GLN84B, GLU130A, GLU130B, GLU85A, GLU85B, GLU97A, GLU97B, GLY124A, GLY124B, GLY50A, GLY50B, GLY58B, GLY73A, GLY73B, GLY77A, GLY77B, GLY95A, GLY95B, HIS71A, HIS71B, ILE143A, ILE143B, ILE68A, ILE68B, LEU126A, LEU126B, LEU132A, LEU132B, LEU133A, LEU133B, LEU155A, LEU155B, LEU158A, LEU158B, LEU48A, LEU48B, LEU60A, LEU60B, LEU62A, LEU62B, LEU69A, LEU69B, LEU72A, LEU72B, LEU76A, LEU76B, LEU78A, LEU78B, LEU88A, LEU88B, LEU99A, LEU99B, LYS102A, LYS102B, LYS127A, LYS127B, LYS44A, LYS44B, MET91A, MET91B, PHE129A, PHE129B, PHE150A, PHE150B, PHE55A, PHE55B, PRO128A, PRO128B, PRO1B, SER46A, SER46B, SER65A, SER65B, THR131A, THR131B, THR61A, THR61B, THR67A, THR67B, THR75A, THR75B, TYR49A, TYR49B, TYR63A, TYR63B, TYR79A, TYR79B, VAL89A, VAL89B, VAL92A, VAL92B, VAL96A, VAL96B
• A-C: ARG74A, ARG74C, ASP57A, ASP57C, ASP59A, ASP59C, GLN24A, GLN24C, GLN26A, GLN26C, GLY25A, GLY25C, GLY58A, GLY58C, GLY77A, GLY77C, HIS71A, HIS71C, LEU21A, LEU21C, LEU60A, LEU60C, LEU72A, LEU72C, LEU76A, LEU76C, LEU78A, LEU78C, LYS188C, PRO1A, PRO1C, PRO2A, PRO2C, SER27A, SER27C, THR75A, THR75C, TRP28A, TRP28C, TYR3A, TYR3C
• A-D: ALA86D, ASP57A, ASP59A, ASP82D, GLN83D, GLN84D, GLU85D, GLY58A, LEU60A, LYS81D, PRO2A
• B-C: ALA86B, ASP57C, ASP59C, ASP82B, GLN83B, GLN84B, GLU85B, GLY58C, LEU60C, LYS81B, PRO2C
• B-D: ASN136B, ASN136D, ASP146B, ASP146D, ASP82B, ASP82D, GLN135B, GLN135D, GLN137B, GLN137D, GLN147B, GLN147D, GLN83B, GLN83D, GLN84B, GLN84D, GLU85B, GLU85D, GLY145B, GLY145D, LEU88B, LEU88D, LYS81B, LYS81D, THR141B, THR141D, VAL144B, VAL144D
• C-D: ALA45C, ALA86C, ALA86D, ALA87C, ALA87D, ARG13C, ARG13D, ARG70C, ARG70D, ARG74C, ARG74D, ASN66C, ASN66D, ASN93C, ASN93D, ASP57C, ASP57D, ASP59C, ASP59D, ASP82C, ASP82D, ASP90C, ASP90D, ASP94C, ASP94D, ASP98C, ASP98D, CYS101C, CYS101D, CYS47C, CYS47D, GLN125C, GLN125D, GLN135C, GLN135D, GLN51C, GLN51D, GLN64C, GLN64D, GLN83C, GLN83D, GLN84C, GLN84D, GLU130C, GLU130D, GLU85C, GLU85D, GLU97C, GLU97D, GLY124C, GLY124D, GLY50C, GLY50D, GLY58D, GLY73C, GLY73D, GLY77C, GLY77D, GLY95C, GLY95D, HIS71C, HIS71D, ILE143C, ILE143D, ILE68C, ILE68D, LEU126C, LEU126D, LEU132C, LEU132D, LEU133C, LEU133D, LEU155C, LEU155D, LEU48C, LEU48D, LEU60C, LEU60D, LEU62C, LEU62D, LEU69C, LEU69D, LEU72C, LEU72D, LEU76C, LEU76D, LEU78C, LEU78D, LEU88C, LEU88D, LEU99C, LEU99D, LYS102C, LYS102D, LYS127C, LYS127D, LYS44C, LYS44D, MET91C, MET91D, PHE129C, PHE129D, PHE150C, PHE150D, PHE55C, PHE55D, PRO128C, PRO128D, PRO1D, SER46C, SER46D, SER65C, SER65D, THR131C, THR131D, THR61C, THR61D, THR67C, THR67D, THR75C, THR75D, TYR49C, TYR49D, TYR63C, TYR63D, TYR79C, TYR79D, VAL89C, VAL89D, VAL92C, VAL92D, VAL96C, VAL96D