5GDS

hirunorms are true hirudin mimetics. the crystal structure of human alpha-thrombin:hirunorm v complex

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: L-H
  • Int. Res.: 107
  • Norm. En. per Res.: -5.6379
• 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	-111.0354	-33.141	-459.082	-603.2584	107	48	3	17733	8	44	33
H-I	-13.1013	-51.947	-163.934	-228.9824	63	5	4	6502	4	18	7

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, 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, LEU130H, LEU14L, LEU160H, LEU3L, LEU46H, LEU6L, LYS10L, LYS135H, LYS14L, LYS186H, LYS202H, LYS235H, LYS236H, LYS240H, LYS9L, MET201H, MET210H, MET26H, PHE114H, PHE199H, PHE1L, PHE204H, PHE232H, PHE7L, 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, VAL121H, VAL138H, VAL157H, VAL158H, VAL200H, VAL231H, VAL241H
• H-I: ALA190H, ARG221H, ARG35H, ARG67H, ARG73H, ARG75H, ARG77H, ASN143H, ASN78H, ASP16I, ASP189H, ASP194H, ASP221H, CYS191H, CYS220H, GLN151H, GLN38H, GLU146H, GLU18I, GLU192H, GLU19I, GLU217H, GLU39H, GLU77H, GLU80H, GLY142H, GLY193H, GLY216H, GLY219H, HIS57H, ILE20I, ILE82H, LEU40H, LEU41H, LEU64H, LEU65H, LYS145H, LYS36H, LYS70H, LYS81H, MET32H, MET84H, PHE34H, PRO152H, PRO21I, PRO37H, SER195H, SER214H, SER72H, SER83H, THR147H, THR4I, THR74H, TRP141H, TRP215H, TRP60H, TYR17I, TYR24I, TYR76H, VAL17H, VAL213H, VAL2I, VAL66H