1TQ0

crystal structure of the potent anticoagulant thrombin mutant w215a/e217a in free form

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 81
  • Norm. En. per Res.: -0.6309
• 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	-55.9172	-27.2239	154.769	71.628	92	35	2	13504	7	42	34
B-D	0.0	4.3149	-1.8416	2.4733	40	11	0	1349	0	18	19
C-D	-54.0042	-55.7951	58.6958	-51.1035	81	16	2	12482	8	37	27

Interface residues

• A-B: ALA132B, ALA1A, ALA22B, ARG137B, ARG14A, ARG206B, ARG4A, ARG50B, ASN159B, ASN204B, ASN205B, ASP116B, ASP14A, ASP1A, ASP21B, ASP49B, CB6.5588596.95046, CB9.67803-4.76738, CB9.71315-11.31504, CYS122B, CYS1A, GLN131B, GLN209B, GLU13A, GLU14A, GLU1A, GLU1A5, GLU23B, GLU8A, GLY133B, GLY136B, GLY19B, GLY25B, GLY2A, HIS119B, ILE118B, ILE14A, ILE162B, ILE24B, ILE47B, LEU123B, LEU129B, LEU12A, LEU130B, LEU14A, LEU160B, LEU3A, LEU46B, LEU6A, LYS10A, LYS135B, LYS14A, LYS186B, LYS202B, LYS9A, MET201B, MET210B, MET26B, PHE114B, PHE199B, PHE204B, PHE7A, PRO111B, PRO120B, PRO161B, PRO204B, PRO28B, PRO5A, SER115B, SER11A, SER129B, SER14A, SER203B, SER20B, SER27B, SER48B, THR139B, THR14A, TRP207B, TRP29B, TRP51B, TYR117B, TYR134B, TYR14A, TYR184B, TYR208B, VAL112B, VAL121B, VAL138B, VAL157B, VAL158B, VAL200B
• B-D: ALA215B, ARG173B, ARG173D, ARG187B, ARG221D, ARG35D, ARG73B, ARG97D, ASN98B, ASP170B, ASP60B, ASP60D, CYS220B, GLN151B, GLU146B, GLU146D, GLU192B, GLU39D, GLU97B, GLY150B, GLY219B, ILE174B, LEU41D, LYS145B, LYS149B, LYS224B, LYS60D, PHE227B, PHE60D, PRO37D, PRO60B, PRO60D, SER171B, SER36D, THR172B, TRP60B, TRP60D, TRP96D, TYR60B, TYR60D
• C-D: ALA132D, ALA1C, ALA22D, ARG137D, ARG14C, ARG206D, ARG4C, ASN159D, ASN204D, ASN205D, ASP116D, ASP14C, ASP1C, ASP21D, CYS122D, CYS1C, GLN131D, GLN209D, GLU13C, GLU14C, GLU23D, GLU8C, GLY133D, GLY136D, GLY25D, GLY2C, HIS119D, ILE118D, ILE14C, ILE162D, ILE24D, ILE47D, LEU123D, LEU129D, LEU12C, LEU130D, LEU14C, LEU160D, LEU3C, LEU46D, LEU6C, LYS10C, LYS135D, LYS14C, LYS186D, LYS202D, LYS9C, MET201D, MET210D, MET26D, PHE114D, PHE199D, PHE204D, PHE7C, PRO120D, PRO161D, PRO204D, PRO28D, PRO5C, SER115D, SER11C, SER129D, SER14C, SER203D, SER20D, SER27D, SER48D, THR139D, THR14C, TRP207D, TRP29D, TYR117D, TYR134D, TYR14C, TYR184D, TYR208D, VAL121D, VAL138D, VAL157D, VAL158D, VAL200D