1NO9

design of weakly basic thrombin inhibitors incorporating novel p1 binding functions: molecular and x-ray crystallographic studies.

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 38
  • Norm. En. per Res.: -3.508
• Hub Node: H(1)

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
L-H	-123.7539	-48.3279	231.403	59.3212	107	36	6	17312	9	42	36
H-I	-19.2996	-18.4239	-95.581	-133.3045	38	7	2	4744	1	25	8

Interface residues

• L-H: ALA132H, ALA1L, ALA22H, ARG137H, ARG14L, ARG15L, ARG206H, ARG4L, ARG50H, ASN159H, ASN204H, ASN205H, ASP116H, ASP125H, ASP14L, ASP1L, ASP21H, ASP243H, ASP49H, CYS122H, CYS1L, GLN131H, GLN209H, GLN239H, GLN244H, GLU13L, GLU14L, GLU1L, GLU23H, GLU247H, GLU8L, GLY133H, GLY136H, GLY14L, GLY1L, GLY246H, GLY25H, GLY2L, HIS119H, ILE118H, ILE14L, ILE162H, ILE238H, ILE242H, ILE24H, ILE47H, LEU105H, LEU123H, LEU129H, LEU12L, LEU130H, LEU14L, LEU160H, LEU3L, LEU46H, LEU53H, LEU6L, LYS10L, LYS135H, LYS14L, LYS186H, LYS202H, LYS235H, LYS236H, LYS240H, LYS9L, MET201H, MET210H, MET26H, PHE114H, PHE199H, PHE1L, PHE204H, PHE232H, PHE7L, PRO120H, PRO124H, PRO161H, PRO204H, PRO28H, PRO5L, SER115H, SER11L, SER129H, SER14L, SER1L, SER203H, SER20H, SER27H, SER48H, THR139H, THR14L, THR1L, TRP207H, TRP29H, TRP51H, TYR117H, TYR134H, TYR14L, TYR184H, TYR208H, VAL121H, VAL138H, VAL157H, VAL158H, VAL200H, VAL241H
• H-I: ARG35H, ARG67H, ARG73H, ARG75H, ARG77H, ASN78H, ASP55I, GLN151H, GLN38H, GLN65I, GLU39H, GLU57I, GLU58I, GLU61I, GLU62I, GLU77H, GLU80H, ILE59I, ILE82H, LEU40H, LEU41H, LEU64H, LEU64I, LEU65H, LYS109H, LYS36H, LYS70H, MET32H, MET84H, PHE34H, PHE56I, PRO37H, PRO60I, SER36H, SER72H, THR74H, TRP141H, TYR76H