3P17

thrombin inhibition by pyridin derivatives

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 40
  • Norm. En. per Res.: -4.3556
• 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	-109.4295	-80.6768	117.048	-73.0583	85	17	2	12899	9	37	29
H-I	-20.5295	-16.6566	-137.036	-174.2221	40	2	2	5296	2	27	8

Interface residues

• L-H: ALA132H, ALA1L, ALA22H, ARG137H, ARG14L, ARG206H, ARG4L, ASN159H, ASN204H, ASN205H, ASP116H, ASP14L, ASP1L, ASP1L9, ASP21H, CB7.58082-50.51277, CB9.20536-51.18453, 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, MET210H, MET26H, PHE114H, PHE199H, PHE204H, PHE7L, PRO120H, PRO124H, 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
• H-I: ARG35H, ARG67H, ARG73H, ARG75H, ARG77H, ASN62H, ASN78H, ASP555I, GLN151H, GLN38H, GLU39H, GLU557I, GLU558I, GLU561I, GLU562I, GLU77H, GLU80H, ILE559I, ILE82H, LEU33H, LEU40H, LEU41H, LEU564I, LEU64H, LEU65H, LYS36H, LYS70H, MET32H, MET84H, PHE34H, PHE556I, PRO152H, PRO37H, PRO560I, SER36H, SER72H, THR74H, TRP141H, TYR76H, VAL66H