1QBV

crystal structure of thrombin complexed with an guanidine-mimetic inhibitor

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: H-E
  • Int. Res.: 42
  • Norm. En. per Res.: -3.6023
• 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	-95.9326	-86.4414	406.915	224.541	85	20	2	12718	8	38	27
H-E	-16.7709	0.4113	-134.937	-151.2966	42	6	2	5347	2	27	8

Interface residues

• L-H: ALA132H, ALA1L, ALA22H, ARG137H, ARG14L, ARG206H, ARG4L, ASN159H, ASN204H, ASN205H, ASP116H, ASP14L, ASP1L, ASP1L9, ASP21H, CB7.37387-46.49724, CB9.43149-45.20405, CYS122H, CYS1L, GLN131H, GLN209H, GLU13L, GLU14L, GLU23H, GLU8L, GLY133H, GLY136H, GLY25H, GLY2L, HIS119H, ILE118H, ILE162H, ILE24H, ILE47H, LEU123H, LEU129H, LEU12L, LEU130H, LEU14L, LEU160H, LEU3L, LEU46H, LEU6L, LYS10L, LYS135H, LYS14L, LYS186H, LYS202H, LYS235H, 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-E: ARG35H, ARG67H, ARG73H, ARG75H, ARG77H, ASN62H, ASN78H, ASP55E, GLN151H, GLN38H, GLN65E, GLU39H, GLU57E, GLU58E, GLU61E, GLU62E, GLU77H, GLU80H, ILE59E, ILE82H, LEU33H, LEU40H, LEU41H, LEU64E, LEU64H, LEU65H, LYS109H, LYS36H, LYS70H, MET32H, MET84H, PHE34H, PHE56E, PRO152H, PRO37H, PRO60E, SER153H, SER36H, SER72H, THR74H, TRP141H, TYR76H