4ACS

crystal structure of mutant gst a2-2 with enhanced catalytic efficiency with azathioprine

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 142
  • Norm. En. per Res.: -3.1416
• 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	-8.9098	-12.0538	-400.76	-421.7236	139	16	11	15763	2	44	46
A-D	0.0	-7.0825	-85.7267	-92.8092	58	5	0	3644	0	17	10
C-D	-26.1856	-13.2055	-406.72	-446.111	142	19	12	15797	1	46	47

Interface residues

• A-B: ALA100A, ALA100B, ALA135A, ALA135B, ALA70A, ALA70B, ALA76A, ALA76B, ALA90A, ALA90B, ARG131A, ARG131B, ARG155A, ARG155B, ARG45A, ARG45B, ARG69A, ARG69B, ASN130A, ASN130B, ASN73A, ASN73B, ASN80A, ASN80B, ASP101A, ASP101B, ASP47A, ASP47B, ASP61A, ASP61B, ASP85A, ASP85B, ASP93A, ASP93B, GLN53A, GLN53B, GLN54A, GLN54B, GLN67A, GLN67B, GLU104A, GLU104B, GLU137A, GLU137B, GLU88A, GLU88B, GLU97A, GLU97B, GLY48A, GLY48B, GLY62A, GLY62B, GLY98A, GLY98B, HIS222A, ILE60A, ILE60B, ILE71A, ILE71B, ILE75A, ILE75B, ILE86A, ILE86B, ILE92A, ILE92B, ILE96A, ILE96B, ILE99A, ILE99B, LEU102A, LEU102B, LEU140A, LEU140B, LEU148A, LEU148B, LEU160A, LEU160B, LEU41A, LEU41B, LEU50A, LEU50B, LEU65A, LEU65B, LEU72A, LEU81B, LEU91A, LEU91B, LYS127A, LYS127B, LYS138A, LYS138B, LYS64A, LYS64B, LYS78A, LYS78B, LYS87A, LYS87B, LYS89A, LYS89B, MET105A, MET105B, MET51A, MET51B, MET57A, MET57B, MET63A, MET63B, MET94A, MET94B, PHE133A, PHE133B, PHE136A, PHE136B, PHE52A, PHE52B, PRO134A, PRO134B, SER77A, SER77B, THR68A, THR68B, TYR132A, TYR132B, TYR49A, TYR49B, TYR74A, TYR74B, TYR79A, TYR79B, TYR82A, TYR82B, TYR95A, TYR95B, VAL139A, VAL139B, VAL55A, VAL55B, VAL66A, VAL66B
• A-D: ARG13A, ARG13D, ARG204A, ARG204D, ASN11A, ASN11D, ASN190A, ASN190D, ASP209A, ASP209D, GLN199A, GLN199D, GLU168A, GLU168D, GLU169A, GLU169D, GLU17A, GLU17D, GLU29A, GLU29D, GLY201A, GLY201D, LEU170A, LEU170D, LEU198A, LEU198D, LYS195A, LYS195D, LYS196A, LYS196D, LYS205A, LYS205D, LYS211A, LYS211D, LYS4A, MET208A, MET208D, PHE197A, PHE197D, PRO200A, PRO200D, PRO203A, PRO203D, PRO206A, PRO206D, PRO207A, PRO207D, SER172A, SER172D, SER202A, SER202D, THR186A, TRP21A, TRP21D, TYR165A, TYR165D, TYR166A, TYR166D
• C-D: ALA100C, ALA100D, ALA135C, ALA135D, ALA70C, ALA70D, ALA76C, ALA76D, ALA90C, ALA90D, ARG131C, ARG131D, ARG155C, ARG155D, ARG15C, ARG221C, ARG45C, ARG45D, ARG69C, ARG69D, ASN130C, ASN130D, ASN73C, ASN73D, ASN80C, ASN80D, ASP101C, ASP101D, ASP42C, ASP47D, ASP61C, ASP61D, ASP85C, ASP85D, ASP93C, ASP93D, GLN53C, GLN53D, GLN54C, GLN54D, GLN67C, GLN67D, GLU104C, GLU137C, GLU137D, GLU88C, GLU88D, GLU97C, GLU97D, GLY48C, GLY48D, GLY62C, GLY62D, GLY98C, GLY98D, HIS222C, ILE60C, ILE60D, ILE71C, ILE71D, ILE75C, ILE75D, ILE86C, ILE86D, ILE92C, ILE92D, ILE96C, ILE96D, ILE99C, ILE99D, LEU102C, LEU102D, LEU123D, LEU140D, LEU148C, LEU148D, LEU160C, LEU160D, LEU41C, LEU41D, LEU50C, LEU50D, LEU65C, LEU65D, LEU72C, LEU72D, LEU91C, LEU91D, LYS127C, LYS127D, LYS138C, LYS138D, LYS64C, LYS64D, LYS78C, LYS78D, LYS87C, LYS87D, LYS89C, LYS89D, MET105C, MET105D, MET51C, MET51D, MET57C, MET57D, MET63C, MET63D, MET94C, MET94D, PHE133C, PHE133D, PHE136C, PHE136D, PHE220C, PHE220D, PHE52C, PHE52D, PRO134C, PRO134D, SER77C, SER77D, THR68C, THR68D, TYR132C, TYR132D, TYR49C, TYR49D, TYR74C, TYR74D, TYR79C, TYR79D, TYR82C, TYR82D, TYR95C, TYR95D, VAL139C, VAL139D, VAL55C, VAL55D, VAL66C, VAL66D