3HAT

active site mimetic inhibition of thrombin

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 35
  • Norm. En. per Res.: -3.7464
• 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
L-H	-81.853	-23.5153	302.639	197.2707	109	72	4	19113	8	44	32
H-I	-7.5497	-6.8147	-116.761	-131.1254	35	1	2	4640	0	22	7
H-T	-66.9849	-48.52	-24.6718	-140.1768	54	25	2	4028	4	7	5

Interface residues

• L-H: ALA132H, ALA1L, ALA22H, ARG126H, 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, LEU14L, LEU160H, LEU3L, LEU46H, LEU53H, LEU6L, LYS10L, LYS135H, LYS14L, LYS186H, LYS202H, LYS235H, LYS240H, LYS9L, MET201H, MET210H, MET26H, PHE114H, PHE199H, PHE1L, PHE204H, PHE232H, PHE7L, PRO111H, PRO120H, PRO124H, PRO161H, PRO204H, PRO28H, PRO5L, SER115H, SER11L, SER129H, SER14L, SER1L, SER203H, SER20H, SER27H, SER48H, THR128H, THR14L, THR1L, TRP207H, TRP29H, TRP51H, TYR117H, TYR134H, TYR14L, TYR184H, TYR208H, VAL112H, VAL121H, VAL138H, VAL157H, VAL158H, VAL200H, VAL231H, VAL241H
• H-I: ARG35H, ARG67H, ARG73H, ARG75H, ARG77H, ASN62H, ASP55I, GLN38H, GLU39H, GLU57I, GLU58I, GLU61I, GLU62I, GLU77H, GLU80H, ILE59I, ILE82H, LEU33H, LEU40H, LEU41H, LEU64I, LEU65H, LYS36H, LYS70H, MET32H, MET84H, PHE34H, PHE56I, PRO60I, SER36H, SER72H, SER83H, THR74H, TRP141H, TYR76H
• H-T: ALA183H, ALA190H, ALA55H, ARG221H, ARG306T, ASN143H, ASN98H, ASP102H, ASP189H, ASP194H, ASP221H, CYS182H, CYS191H, CYS220H, CYS42H, CYS58H, GLU146H, GLU192H, GLU217H, GLY142H, GLY188H, GLY193H, GLY196H, GLY197H, GLY216H, GLY219H, GLY226H, GLY304T, GLY43H, HIS57H, ILE16H, ILE174H, ILE212H, LEU160H, LEU41H, LEU60H, LEU99H, LYS224H, LYS60H, PHE227H, PRO60H, SER195H, SER214H, TRP215H, TRP60H, TRP96H, TYR225H, TYR228H, TYR60H, TYR94H, VAL138H, VAL17H, VAL213H, VAL305T