2FES

orally active thrombin inhibitors

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: H-D
  • Int. Res.: 40
  • Norm. En. per Res.: -4.2248
• 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	-108.4999	-67.4295	385.584	209.6546	93	30	2	14178	10	41	31
H-D	-19.0454	-13.7878	-136.158	-168.9912	40	5	2	6114	0	16	4

Interface residues

• L-H: ALA132H, ALA1L, ALA22H, ARG126H, ARG137H, ARG14L, ARG206H, ARG4L, ARG50H, ASN159H, ASN204H, ASN205H, ASP116H, ASP125H, ASP14L, ASP1L, ASP21H, ASP49H, CYS122H, CYS1L, GLN131H, GLN209H, GLN239H, GLU127H, GLU13L, GLU14L, GLU1L, GLU23H, GLU8L, GLY133H, GLY136H, GLY1L, GLY25H, GLY2L, HIS119H, ILE118H, ILE14L, ILE162H, ILE24H, ILE47H, LEU123H, LEU129H, LEU12L, LEU130H, LEU14L, LEU160H, LEU3L, LEU46H, 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, TYR117H, TYR134H, TYR14L, TYR184H, TYR208H, VAL121H, VAL138H, VAL157H, VAL158H, VAL200H
• H-D: ARG35H, ARG67H, ARG73H, ARG75H, ARG77H, ASN62H, GLN151H, GLN38H, GLN65D, GLU39H, GLU57D, GLU61D, GLU62D, GLU77H, GLU80H, GLY142H, ILE59D, ILE82H, LEU33H, LEU40H, LEU41H, LEU64H, LEU65H, LEU85H, LYS109H, LYS36H, LYS70H, MET32H, MET84H, PHE34H, PRO152H, PRO37H, PRO58D, SER72H, SER83H, THR74H, TRP141H, TYR56D, TYR76H, VAL66H