2BVX

design and discovery of novel, potent thrombin inhibitors with a solubilizing cationic p1-p2-linker

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 37
  • Norm. En. per Res.: -3.7953
• 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	-17.0304	-18.3784	-105.018	-140.4267	37	2	2	4346	0	27	8
H-L	-112.5793	-83.8973	458.774	262.2974	80	24	1	12355	8	38	29

Interface residues

• H-I: ARG35H, ARG67H, ARG73H, ARG75H, ARG77H, ASN62H, ASP10I, GLN151H, GLN38H, GLU12I, GLU13I, GLU16I, GLU17I, GLU39H, GLU77H, GLU80H, GLY9I, ILE14I, ILE82H, LEU19I, LEU40H, LEU41H, LEU64H, LEU65H, LYS36H, LYS70H, MET32H, MET84H, PHE11I, PHE34H, PRO15I, PRO37H, SER37H, SER72H, THR74H, TRP141H, TYR76H
• H-L: ALA0L, ALA132H, 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, LEU130H, LEU14L, LEU160H, LEU3L, LEU46H, LEU6L, LYS10L, LYS135H, LYS14L, LYS186H, LYS202H, LYS9L, MET201H, MET26H, PHE114H, PHE199H, PHE204H, PHE7L, PRO120H, 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