2CN0

complex of recombinant human thrombin with a designed inhibitor

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 31
  • Norm. En. per Res.: -4.7792
• Hub Node: H(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
H-I	-21.6448	-1.684	-124.827	-148.1558	31	5	2	5681	0	14	6
H-L	-128.4559	-61.0236	185.76	-3.7195	82	21	2	13288	9	39	30

Interface residues

• H-I: ARG35H, ARG67H, ARG73H, ARG75H, ARG77H, ASN78H, GLN151H, GLN38H, GLU39H, GLU3I, GLU4I, GLU77H, GLU80H, ILE5I, ILE82H, LEU33H, LEU40H, LEU41H, LEU65H, LYS36H, LYS70H, MET32H, PHE2I, PHE34H, PRO37H, PRO6I, SER72H, SER83H, THR74H, TRP141H, TYR76H
• H-L: ALA132H, ALA1L, ALA22H, ARG137H, ARG14L, ARG206H, ARG4L, ASN159H, ASN204H, ASN205H, ASP116H, ASP14L, ASP1L, ASP21H, CYS122H, CYS1L, GLN131H, GLN209H, GLU13L, GLU14L, GLU23H, GLU8L, GLY133H, GLY136H, GLY25H, GLY2L, HIS119H, ILE118H, ILE14L, ILE162H, ILE24H, ILE47H, LEU123H, LEU129H, LEU12L, LEU14L, LEU160H, LEU3L, LEU46H, LEU6L, LYS10L, LYS135H, LYS14L, LYS186H, LYS202H, LYS235H, LYS9L, MET201H, MET210H, MET26H, PHE114H, PHE199H, PHE204H, PHE7L, PRO120H, PRO124H, PRO161H, PRO204H, PRO28H, PRO5L, SER115H, SER11L, SER129H, SER14L, SER203H, SER20H, SER27H, SER48H, THR139H, THR14L, TRP207H, TRP29H, TYR117H, TYR134H, TYR14L, TYR184H, TYR208H, VAL121H, VAL138H, VAL157H, VAL158H, VAL200H