2PW8

crystal structure of sulfo-hirudin complexed to thrombin

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 121
  • Norm. En. per Res.: -3.9881
• 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	-100.9511	-95.5582	313.649	117.1397	85	32	2	13161	10	38	29
H-I	-83.8382	-52.8188	-345.908	-482.5651	121	18	4	14582	6	38	17

Interface residues

• L-H: ALA132H, ALA1L, ALA22H, ARG137H, ARG14L, ARG206H, ARG4L, ASN159H, ASN204H, ASN205H, ASP116H, ASP14L, ASP1L, ASP1L9, ASP21H, CB8.04820-75.07741, CB8.24093-35.87432, 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: ALA190H, ALA55H, ARG173H, ARG221H, ARG35H, ARG67H, ARG73H, ARG75H, ARG77H, ARG97H, ASN12I, ASN143H, ASN20I, ASN62H, ASN78H, ASN95H, ASN98H, ASP102H, ASP189H, ASP194H, ASP221H, ASP222H, ASP55I, ASP5I, ASP60H, ASP63H, CYS14I, CYS16I, CYS191H, CYS220H, CYS22I, CYS39I, CYS42H, CYS58H, CYS6I, GLN151H, GLN24I, GLN38H, GLN49I, GLN65I, GLU146H, GLU17I, GLU192H, GLU217H, GLU39H, GLU57I, GLU58I, GLU61H, GLU61I, GLU62I, GLU77H, GLU80H, GLU97H, GLY18I, GLY193H, GLY196H, GLY216H, GLY219H, GLY223H, GLY23I, GLY54I, HIS57H, ILE174H, ILE59I, ILE82H, LEU13I, LEU15I, LEU1I, LEU40H, LEU41H, LEU64H, LEU64I, LEU65H, LEU99H, LYS109H, LYS145H, LYS224H, LYS36H, LYS47I, LYS60H, LYS70H, LYS81H, MET32H, MET84H, PHE227H, PHE34H, PHE56I, PHE60H, PRO152H, PRO37H, PRO46I, PRO48I, PRO60H, PRO60I, SER153H, SER171H, SER195H, SER19I, SER214H, SER36H, SER50I, SER72H, SER83H, THR147H, THR172H, THR2I, THR45I, THR4I, THR74H, THR7I, TRP141H, TRP215H, TRP60H, TRP96H, TYR3I, TYR60H, TYR76H, TYR94H, VAL17H, VAL213H, VAL21I