3B23

crystal structure of thrombin-variegin complex: insights of a novel mechanism of inhibition and design of tunable thrombin inhibitors

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 77
  • Norm. En. per Res.: -4.277
• 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	-103.4689	-56.0754	231.448	71.9037	84	16	1	12897	9	40	29
B-C	-36.1689	-67.3076	-225.851	-329.3275	77	7	4	9102	2	40	18

Interface residues

• A-B: ALA132B, ALA1A, ALA22B, ARG137B, ARG14A, ARG206B, ARG4A, ASN159B, ASN204B, ASN205B, ASP116B, ASP14A, ASP1A, ASP21B, CYS122B, CYS1A, GLN131B, GLN209B, GLU13A, GLU14A, GLU23B, GLU8A, GLY133B, GLY136B, GLY14A, GLY25B, GLY2A, HIS119B, ILE118B, ILE14A, ILE162B, ILE24B, ILE47B, ILE79B, LEU123B, LEU129B, LEU12A, LEU130B, LEU14A, LEU160B, LEU3A, LEU46B, LEU6A, LYS10A, LYS135B, LYS14A, LYS186B, LYS202B, LYS235B, LYS9A, MET201B, MET210B, MET26B, PHE114B, PHE199B, PHE204B, PHE7A, PRO120B, PRO161B, PRO204B, PRO28B, PRO5A, SER115B, SER11A, SER129B, SER14A, SER203B, SER20B, SER27B, SER48B, THR139B, THR14A, TRP207B, TRP29B, TYR117B, TYR134B, TYR14A, TYR184B, TYR208B, VAL121B, VAL138B, VAL157B, VAL158B, VAL200B
• B-C: ALA15C, ALA22C, ALA55B, ARG35B, ARG67B, ARG73B, ARG75B, ARG77B, ASN143B, ASN78B, ASP194B, ASP19C, CYS191B, CYS42B, CYS58B, GLN151B, GLN38B, GLU192B, GLU21C, GLU25C, GLU26C, GLU39B, GLU77B, GLU80B, GLY142B, GLY149B, GLY150B, GLY193B, GLY196B, GLY43B, HIS12C, HIS57B, ILE23C, ILE79B, ILE82B, LEU144B, LEU28C, LEU33B, LEU40B, LEU41B, LEU59B, LEU65B, LEU99B, LYS109B, LYS110B, LYS13C, LYS36B, LYS60B, LYS70B, LYS81B, MET32B, MET84B, PHE18C, PHE20C, PHE34B, PHE60B, PRO152B, PRO16C, PRO17C, PRO24C, PRO37B, SER195B, SER214B, SER72B, SER83B, THR147B, THR14C, THR74B, TRP141B, TRP215B, TRP60B, TYR27C, TYR60B, TYR76B, VAL149B, VAL213B, VAL66B