1RD3

2.5a structure of anticoagulant thrombin variant e217k

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 100
  • Norm. En. per Res.: -4.4293
• 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	-102.7665	-94.2031	303.323	106.3535	102	47	3	15475	12	41	33
B-D	-75.3506	-88.8487	-278.734	-442.9333	100	30	0	10437	5	65	76
C-D	-106.8135	-57.0889	342.934	179.0317	93	27	2	13693	11	42	36

Interface residues

• A-B: ALA132B, ALA1A, ALA22B, ARG137B, ARG14A, ARG206B, ARG4A, ARG50B, ASN159B, ASN204B, ASN205B, ASP116B, ASP14A, ASP1A, ASP21B, ASP243B, ASP49B, CYS122B, CYS1A, GLN131B, GLN209B, GLN239B, GLU13A, GLU14A, GLU1A, GLU23B, GLU247B, GLU8A, GLY133B, GLY136B, GLY1A, GLY246B, GLY25B, GLY2A, HIS119B, ILE118B, ILE14A, ILE162B, ILE238B, ILE242B, ILE24B, ILE47B, ILE79B, LEU105B, LEU123B, LEU129B, LEU12A, LEU130B, LEU14A, LEU160B, LEU3A, LEU46B, LEU53B, LEU6A, LYS10A, LYS135B, LYS14A, LYS186B, LYS202B, LYS235B, LYS9A, MET201B, MET210B, MET26B, PHE114B, PHE199B, PHE1A, PHE204B, PHE7A, PRO111B, 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, VAL112B, VAL121B, VAL138B, VAL157B, VAL158B, VAL200B, VAL52B
• B-D: ALA147B, ALA147D, ALA190B, ALA190D, ARG173B, ARG173D, ARG175B, ARG175D, ARG221B, ARG221D, ARG97B, ARG97D, ASN98B, ASN98D, ASP102B, ASP102D, ASP170B, ASP170D, ASP186B, ASP186D, ASP189B, ASP189D, ASP221B, ASP221D, ASP222B, ASP222D, ASP60B, ASP60D, CYS168B, CYS168D, CYS191B, CYS191D, CYS220B, CYS220D, GLU146B, GLU146D, GLU192B, GLU192D, GLU97B, GLU97D, GLY216B, GLY216D, GLY219B, GLY219D, GLY223B, GLY223D, HIS57B, HIS57D, ILE174B, ILE174D, ILE176B, ILE176D, LEU99B, LEU99D, LYS169B, LYS169D, LYS185B, LYS185D, LYS217B, LYS217D, LYS224B, LYS224D, LYS60B, PHE227B, PHE227D, PRO166B, PRO166D, PRO186B, PRO186D, PRO60B, PRO60D, SER171B, SER171D, SER195B, SER195D, SER214B, SER214D, THR147B, THR147D, THR172B, THR172D, TRP147B, TRP147D, TRP215B, TRP215D, TRP60B, TRP60D, TRP96B, TRP96D, TYR184B, TYR184D, TYR225B, TYR225D, TYR60B, TYR60D, TYR94B, VAL167B, VAL167D, VAL17B, VAL17D
• C-D: ALA132D, ALA1C, ALA22D, ARG137D, ARG14C, ARG206D, ARG4C, ARG50D, ASN159D, ASN204D, ASN205D, ASP116D, ASP14C, ASP1C, ASP21D, ASP49D, CYS122D, CYS1C, GLN131D, GLN209D, GLU13C, GLU14C, GLU1C, GLU23D, GLU8C, GLY133D, GLY136D, GLY1C, GLY246D, GLY25D, GLY2C, HIS119D, ILE118D, ILE14C, ILE162D, ILE242D, ILE24D, ILE47D, ILE79D, LEU123D, LEU129D, LEU12C, LEU130D, LEU14C, LEU160D, LEU3C, LEU46D, LEU6C, LYS10C, LYS135D, LYS14C, LYS186D, LYS202D, LYS235D, LYS9C, MET201D, MET210D, MET26D, PHE114D, PHE199D, PHE204D, PHE7C, PRO111D, PRO120D, PRO161D, PRO204D, PRO28D, PRO5C, SER115D, SER11C, SER129D, SER14C, SER1C, SER203D, SER20D, SER27D, SER48D, THR128D, THR139D, THR14C, TRP207D, TRP29D, TRP51D, TYR117D, TYR134D, TYR14C, TYR184D, TYR208D, VAL121D, VAL138D, VAL157D, VAL158D, VAL200D