3LDX

discovery and clinical evaluation of rwj-671818, a thrombin inhibitor with an oxyguanidine p1 motif

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 43
  • Norm. En. per Res.: -3.4585
• 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	-90.2618	-87.2213	380.589	203.1058	82	22	2	12544	8	38	27
H-I	-7.9664	0.2304	-140.98	-148.7161	43	2	4	5827	2	27	8

Interface residues

• L-H: ALA132H, ALA1L, ALA22H, ARG137H, ARG14L, ARG206H, ARG4L, ASN159H, ASN204H, ASN205H, ASP116H, ASP14L, ASP1L, ASP1L9, ASP21H, CB7.50907-52.52210, CB9.53839-45.68961, CYS122H, CYS1L, GLN131H, GLN209H, GLU13L, GLU14L, GLU23H, GLU8L, GLY133H, GLY136H, GLY25H, GLY2L, HIS119H, ILE118H, ILE162H, ILE24H, ILE47H, LEU123H, LEU129H, LEU12L, LEU14L, LEU160H, LEU3L, LEU46H, LEU6L, LYS10L, LYS135H, LYS14L, LYS186H, LYS202H, LYS9L, MET201H, MET210H, MET26H, PHE114H, PHE199H, PHE204H, PHE7L, PRO120H, PRO124H, PRO161H, PRO204H, PRO28H, PRO5L, SER115H, SER11L, SER129H, SER14L, SER203H, SER20H, SER27H, SER48H, THR14L, TRP207H, TRP29H, TYR117H, TYR134H, TYR14L, TYR184H, TYR208H, VAL121H, VAL138H, VAL157H, VAL158H, VAL200H
• H-I: ARG35H, ARG67H, ARG73H, ARG75H, ARG77H, ASN62H, ASP54I, ASP63H, GLN151H, GLN38H, GLN64I, GLU39H, GLU56I, GLU57I, GLU60I, GLU61I, GLU77H, GLU80H, ILE58I, ILE82H, LEU40H, LEU41H, LEU63I, LEU64H, LEU65H, LYS109H, LYS36H, LYS70H, LYS81H, MET32H, MET84H, PHE34H, PHE55I, PRO37H, PRO59I, SER153H, SER36H, SER72H, SER83H, THR74H, TRP141H, TYR62I, TYR76H