3B9F

1.6 a structure of the pci-thrombin-heparin complex

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 100
  • Norm. En. per Res.: -5.1451
• 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	-124.0235	-99.507	208.93	-14.6004	120	26	4	20681	10	48	38
H-I	-101.2827	-101.5068	-311.718	-514.5074	100	20	6	11335	6	19	16

Interface residues

• L-H: ALA132H, ALA1L, ALA22H, ARG126H, ARG137H, ARG14L, ARG1L, ARG206H, ARG4L, ARG50H, ASN159H, ASN1L, ASN204H, ASN205H, ASP116H, ASP125H, ASP14L, ASP1L, ASP21H, ASP243H, ASP49H, CYS122H, CYS1L, GLN131H, GLN1L, GLN209H, GLN239H, GLN244H, GLU13L, GLU14L, GLU1L, GLU23H, GLU247H, GLU8L, GLY133H, GLY136H, GLY1L, GLY246H, GLY25H, GLY2L, HIS119H, ILE118H, ILE14L, ILE162H, ILE238H, ILE242H, ILE24H, ILE47H, ILE79H, LEU105H, LEU123H, LEU129H, LEU12L, LEU130H, LEU14L, LEU160H, LEU234H, LEU3L, LEU46H, LEU53H, LEU6L, LYS107H, LYS10L, LYS135H, LYS14L, LYS186H, LYS202H, LYS235H, LYS236H, LYS240H, LYS9L, MET201H, MET210H, MET26H, PHE114H, PHE199H, PHE1L, PHE204H, PHE232H, PHE245H, PHE7L, PRO111H, PRO120H, PRO124H, PRO161H, PRO1L, PRO204H, PRO28H, PRO5L, SER115H, SER11L, SER129H, SER14L, SER1L, SER203H, SER20H, SER27H, SER48H, THR128H, THR139H, THR14L, THR1L, TRP207H, TRP237H, TRP29H, TRP51H, TYR117H, TYR134H, TYR14L, TYR184H, TYR1L, TYR208H, VAL121H, VAL138H, VAL157H, VAL158H, VAL200H, VAL231H, VAL241H, VAL52H
• H-I: ALA183H, ALA190H, ALA195H, ALA356I, ALA55H, ALA56H, ARG173H, ARG175H, ARG221H, ARG278I, ARG354I, ARG357I, ARG35H, ARG73H, ARG97H, ASN143H, ASN359I, ASN60H, ASN95H, ASN98H, ASP100H, ASP102H, ASP189H, ASP194H, ASP221H, ASP60H, CYS182H, CYS191H, CYS220H, CYS42H, CYS58H, GLN151H, GLN222I, GLN279I, GLN361I, GLN38H, GLU146H, GLU192H, GLU217H, GLU39H, GLU97H, GLY142H, GLY188H, GLY193H, GLY196H, GLY197H, GLY216H, GLY219H, GLY226H, GLY348I, GLY43H, HIS224I, HIS57H, ILE16H, ILE174H, ILE350I, LEU160H, LEU33H, LEU358I, LEU40H, LEU41H, LEU59H, LEU60H, LEU99H, LYS145H, LYS149H, LYS224H, LYS276I, LYS277I, LYS60H, MET180H, PHE227H, PHE275I, PHE34H, PHE351I, PHE353I, PHE60H, PRO37H, PRO60H, SER214H, SER355I, SER360I, SER36H, THR147H, THR172H, THR347I, THR349I, THR352I, TRP215H, TRP60H, TRP96H, TYR223I, TYR225H, TYR225I, TYR228H, TYR60H, TYR94H, VAL138H, VAL17H, VAL213H