. 2020 Apr 7;10:6032. doi: 10.1038/s41598-020-63034-3

Table 3.

List of residues of native and mutant protein involve in H-bond interactions with JNK.

Docked complex	Hex score K Cal/Mol	No of H-bond	Interacting residue of GSTP1 involve in H-bond
Native complex (GSTP1105I-JNK)	−850.18	104	Nil	Cys47, Leu48, Tyr49, Gln64, Met91,Asp94, Asp98, Cys101, Lys102,Tyr108, Thr109, Asn110	Gln39, Tyr49, Gln51,Asn66, Met91,Glu97, Lys102,Thr109, Asp117
Mutant complex (GSTP1 105V-JNK)	−757.79	78	Gln83	Leu48, Tyr49, Thr67, Arg74, Gln83, Asp90, Met91, Asp94, Asp98, Lys102, Thr109, Gly 114, Lys120	Gln51, Gln64, Gln83, Met91, Asn93, Asp94, Asp98, Gln125

Docked complex

Hex score
K Cal/Mol

No of
H-bond

Interacting residue of GSTP1 involve in H-bond

MC-MC
H-bond

MC-SC H-bond

SC-SC H-bond

Native complex (GSTP1105I-JNK)

−850.18

104

Nil

Cys47, Leu48, Tyr49, Gln64, Met91,Asp94, Asp98, Cys101, Lys102,Tyr108,

Thr109, Asn110

Gln39, Tyr49, Gln51,Asn66, Met91,Glu97, Lys102,Thr109, Asp117

Mutant complex (GSTP1 105V-JNK)

−757.79

Gln83

Leu48, Tyr49, Thr67, Arg74, Gln83, Asp90, Met91, Asp94, Asp98, Lys102, Thr109, Gly 114, Lys120

Gln51, Gln64, Gln83, Met91, Asn93, Asp94, Asp98, Gln125

MC-MC H-bond = Main Chain-Main Chain Hydrogen Bonds

MC-SC H-bond = Main Chain-Side Chain Hydrogen Bonds

SC-SC H-bond = Side Chain-Side Chain Hydrogen Bond