1QJ6

novel covalent active site thrombin inhibitors

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: B-I
  • Int. Res.: 35
  • Norm. En. per Res.: -4.7082
• Hub Node: A(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
A-B	-79.9816	-42.9292	496.477	373.5662	96	22	2	13965	7	43	31
B-I	-15.4567	-33.2833	-116.048	-164.788	35	2	2	4592	1	28	9

Interface residues

• A-B: ALA132B, ALA1A, ALA22B, ARG137B, ARG14A, ARG15A, ARG206B, ARG4A, ARG50B, ASN159B, ASN204B, ASN205B, ASP116B, ASP14A, ASP1A, ASP21B, ASP243B, ASP49B, CYS122B, CYS1A, GLN131B, GLN209B, GLN239B, GLU13A, GLU14A, GLU1A, GLU23B, GLU8A, GLY133B, GLY136B, GLY14A, GLY1A, GLY246B, GLY25B, GLY2A, HIS119B, ILE118B, ILE14A, ILE162B, ILE238B, ILE242B, ILE24B, ILE47B, LEU123B, LEU129B, LEU12A, LEU130B, LEU14A, LEU160B, LEU3A, LEU46B, LEU6A, LYS10A, LYS135B, LYS14A, LYS186B, LYS202B, LYS9A, MET201B, MET210B, MET26B, PHE114B, PHE199B, PHE1A, PHE204B, PHE7A, PRO120B, PRO161B, PRO204B, PRO28B, PRO5A, SER115B, SER11A, SER129B, SER14A, SER1A, SER203B, SER20B, SER27B, SER48B, THR139B, THR14A, THR1A, TRP207B, TRP29B, TRP51B, TYR117B, TYR134B, TYR14A, TYR184B, TYR208B, VAL121B, VAL138B, VAL157B, VAL158B, VAL200B
• B-I: ARG35B, ARG67B, ARG73B, ARG75B, ARG77B, ASN62B, ASP55I, GLN151B, GLN38B, GLU39B, GLU57I, GLU58I, GLU61I, GLU62I, GLU77B, GLU80B, ILE59I, ILE82B, LEU40B, LEU41B, LEU64I, LEU65B, LYS36B, LYS70B, MET32B, MET84B, PHE34B, PHE56I, PRO37B, PRO60I, SER37B, SER72B, THR74B, TRP141B, TYR76B