2GMX

selective aminopyridine-based c-jun n-terminal kinase inhibitors with cellular activity

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-G
  • Int. Res.: 54
  • Norm. En. per Res.: -3.3896
• 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-F	-17.1352	-12.4914	-143.877	-173.5036	53	12	2	6446	3	12	10
A-B	-30.1508	-19.4991	-140.018	-189.6679	71	6	5	6128	0	19	23
B-G	-19.9282	-19.7338	-143.376	-183.0379	54	23	2	6141	4	10	9

Interface residues

• A-F: ALA113A, ALA330A, ARG127A, ARG556F, ASN114A, ASN287A, ASN322A, ASN561F, ASN84A, ASP112A, ASP124A, ASP162A, ASP326A, CYS163A, GLN117A, GLN134A, GLU126A, GLU329A, HIS125A, HIS286A, ILE119A, LEU115A, LEU123A, LEU131A, LEU165A, LEU289A, LEU560F, LEU562F, LYS160A, LYS288A, LYS555F, LYS83A, MET111A, MET121A, MET128A, MET218A, PHE563F, PRO554F, PRO557F, SER129A, SER161A, SER328A, THR164A, THR558F, THR559F, TRP324A, TYR130A, TYR133A, TYR325A, VAL118A, VAL158A, VAL159A, VAL323A
• A-B: ARG189A, ARG189B, ARG192A, ARG192B, ARG228A, ARG228B, ARG257A, ARG257B, ARG263A, ARG263B, ARG345A, ASN235A, ASN235B, ASN262A, ASN262B, ASP229A, ASP229B, ASP232A, ASP232B, GLN233A, GLN233B, GLN253A, GLN253B, GLU183A, GLU183B, GLU185A, GLU185B, GLU261A, GLU261B, GLU344A, GLU346A, GLU346B, GLY199A, GLY199B, GLY227A, GLY227B, HIS347A, ILE197A, ILE197B, ILE231A, ILE231B, LEU198A, LEU198B, MET181A, MET181B, MET182A, MET182B, PHE180A, PHE180B, PRO184A, PRO184B, PRO254A, PRO254B, SER179B, THR178A, THR255A, THR255B, THR258A, THR258B, TRP234A, TRP234B, TYR230A, TYR230B, TYR259A, TYR259B, VAL186A, VAL186B, VAL256A, VAL256B, VAL260A, VAL260B
• B-G: ALA113B, ALA330B, ARG127B, ARG556G, ASN114B, ASN287B, ASN322B, ASN561G, ASP112B, ASP124B, ASP162B, ASP326B, CYS116B, CYS137B, CYS163B, GLN117B, GLN134B, GLU122B, GLU126B, GLU329B, HIS125B, HIS286B, ILE119B, LEU115B, LEU123B, LEU131B, LEU165B, LEU289B, LEU560G, LEU562G, LYS160B, LYS288B, LYS555G, LYS83B, MET111B, MET121B, MET128B, PRO327B, PRO554G, PRO557G, SER129B, SER161B, SER328B, THR164B, THR558G, THR559G, TRP324B, TYR130B, TYR133B, TYR325B, VAL118B, VAL158B, VAL159B, VAL323B