1THS

structures of thrombin complexes with a designed and a natural exosite inhibitor

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 37
  • Norm. En. per Res.: -3.7374
• 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	-96.1908	-49.2453	174.026	28.5899	99	60	3	15755	9	44	34
H-I	-8.1943	-7.6211	-122.467	-138.2824	37	7	3	5813	0	13	5

Interface residues

• L-H: ALA129H, ALA132H, ALA1L, ALA22H, ARG126H, ARG137H, ARG14L, ARG15L, ARG206H, ARG4L, ARG50H, ASN159H, ASN204H, ASN205H, ASP116H, ASP125H, ASP14L, ASP1L, ASP21H, ASP49H, CYS122H, CYS1L, GLN131H, GLN209H, GLU127H, GLU13L, GLU14L, GLU1L, GLU23H, GLU8L, GLY133H, GLY136H, GLY14L, GLY1L, GLY25H, GLY2L, HIS119H, ILE118H, ILE14L, ILE162H, ILE238H, ILE242H, ILE24H, ILE47H, LEU123H, LEU129H, LEU12L, LEU14L, LEU160H, LEU3L, LEU46H, LEU53H, LEU6L, LYS10L, LYS135H, LYS14L, LYS186H, LYS202H, LYS235H, LYS9L, MET201H, MET210H, MET26H, PHE114H, PHE199H, PHE204H, PHE232H, PHE7L, PRO120H, PRO124H, PRO161H, PRO204H, PRO28H, PRO5L, SER115H, SER11L, SER129H, SER14L, SER1L, SER203H, SER20H, SER27H, SER48H, THR128H, THR14L, TRP207H, TRP29H, TRP51H, TYR117H, TYR134H, TYR14L, TYR184H, TYR208H, VAL121H, VAL138H, VAL157H, VAL158H, VAL200H, VAL231H
• H-I: ALA63I, ARG35H, ARG67H, ARG73H, ARG75H, ARG77H, GLN151H, GLN38H, GLU39H, GLU57I, GLU61I, GLU62I, GLU77H, GLU80H, ILE59I, ILE82H, LEU33H, LEU40H, LEU41H, LEU65H, LYS36H, LYS70H, LYS81H, MET32H, MET84H, PHE34H, PRO152H, PRO37H, PRO58I, PRO60I, SER72H, SER83H, THR74H, TRP141H, TYR56I, TYR76H, VAL66H