1NRS

crystallographic structures of thrombin complexed with thrombin receptor peptides: existence of expected and novel binding modes

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: H-R
  • Int. Res.: 62
  • Norm. En. per Res.: -3.7724
• Hub Node: H(2)

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	-77.1235	-77.2478	149.223	-5.1483	85	32	3	13315	10	37	27
H-R	-52.5756	-42.1309	-139.181	-233.8875	62	18	2	6013	4	14	13
H-I	-8.5269	-2.7965	-120.122	-131.4454	36	5	2	4490	4	27	9

Interface residues

• L-H: ALA132H, ALA1L, ALA22H, ARG137H, ARG14L, ARG206H, ARG4L, ASN159H, ASN204H, ASN205H, ASP116H, ASP14L, ASP1L, ASP1L9, ASP21H, CB8.15227-69.24893, CB9.09790-39.75242, CYS122H, CYS1L, GLN131H, GLN209H, GLU13L, GLU14L, GLU23H, GLU8L, GLY133H, GLY136H, GLY25H, GLY2L, HIS119H, ILE118H, ILE14L, ILE162H, ILE24H, ILE47H, ILE79H, 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, THR139H, THR14L, TRP207H, TRP29H, TYR117H, TYR134H, TYR14L, TYR184H, TYR208H, VAL121H, VAL138H, VAL157H, VAL158H, VAL200H
• H-R: ALA183H, ALA190H, ALA55H, ARG173H, ARG175H, ARG221H, ARG41R, ARG97H, ASN143H, ASN95H, ASN98H, ASP100H, ASP102H, ASP189H, ASP194H, ASP221H, ASP39R, CYS182H, CYS191H, CYS220H, CYS42H, CYS58H, GLU146H, GLU192H, GLU217H, GLU97H, GLY142H, GLY188H, GLY193H, GLY196H, GLY197H, GLY216H, GLY219H, GLY226H, GLY43H, HIS57H, ILE16H, ILE174H, ILE176H, LEU160H, LEU38R, LEU41H, LEU99H, LYS224H, LYS60H, MET180H, PHE227H, PRO40R, PRO60H, SER195H, SER214H, THR172H, TRP215H, TRP60H, TRP96H, TYR225H, TYR228H, TYR60H, TYR94H, VAL138H, VAL17H, VAL213H
• H-I: ARG35H, ARG67H, ARG73H, ARG75H, ARG77H, ASP55I, GLN151H, GLN38H, GLU39H, GLU57I, GLU58I, GLU61I, GLU62I, GLU77H, GLU80H, ILE59I, ILE82H, LEU33H, LEU40H, LEU41H, LEU65H, LYS36H, LYS70H, MET32H, MET84H, PHE34H, PHE56I, PRO152H, PRO37H, PRO60I, SER153H, SER72H, THR74H, TRP141H, TYR76H, VAL66H