1VIT

thrombin:hirudin 51-65 complex

• Total interactions analyzed: 21
• Total true interactions: 10
• Strongest Interaction:
  • Chains: F-G
  • Int. Res.: 199
  • Norm. En. per Res.: -6.6388
• Hub Node: H(4)

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	-68.276	-54.4963	335.891	213.1187	93	35	2	14508	6	42	31
H-I	-22.1736	-33.5054	-179.84	-235.519	68	11	4	8769	1	38	17
H-M	0.0	18.329	-16.97	1.359	14	1	0	660	0	3	4
H-F	0.0	0.0	-0.0135	-0.0135	2	0	0	10	0	0	0
H-G	0.0	-0.0496	-75.807	-75.8566	38	2	3	3383	1	16	17
M-F	-47.8548	-23.7417	480.307	408.7105	72	21	2	8745	4	24	23
M-G	-24.9564	-30.4574	-128.284	-183.6978	57	8	0	5433	3	19	14
F-G	-247.9188	-53.9402	-1019.26	-1321.119	199	83	28	39556	3	62	70
F-J	-13.9031	-35.1395	-155.948	-204.9906	53	16	4	5988	2	37	12
G-J	-2.7196	4.0362	-12.4661	-11.1494	12	0	0	412	0	1	4

Interface residues

• L-H: ALA132H, ALA1L, ALA22H, ARG137H, ARG15L, ARG206H, ARG244H, ARG4L, ARG50H, ASN159H, ASN204H, ASN205H, ASP116H, ASP14L, ASP1L, ASP21H, ASP49H, CYS122H, CYS1L, GLN11L, GLN13L, GLN14L, GLN209H, GLN20H, GLU14L, GLU1L, GLU23H, GLU8L, GLY133H, GLY136H, GLY14L, GLY19H, GLY1L, GLY25H, GLY2L, HIS119H, HIS131H, HIS71H, ILE118H, ILE14L, ILE47H, LEU114H, LEU123H, LEU129H, LEU130H, LEU14L, LEU155H, LEU160H, LEU162H, LEU26H, LEU3L, LEU46H, LEU6L, LYS10L, LYS129H, LYS135H, LYS14L, LYS186H, LYS202H, LYS9L, MET201H, MET210H, PHE134H, PHE14L, PHE199H, PHE1L, PHE7L, PRO120H, PRO161H, PRO204H, PRO28H, PRO5L, SER115H, SER14L, SER203H, SER27H, SER48H, THR14L, TRP207H, TRP29H, TYR117H, TYR14L, TYR184H, TYR204H, TYR208H, VAL121H, VAL12L, VAL138H, VAL157H, VAL158H, VAL200H, VAL24H, VAL79H
• H-I: ARG110H, ARG35H, ARG67H, ARG73H, ARG75H, ARG77H, ASN143H, ASN52I, ASP194H, ASP53I, ASP55I, ASP62H, ASP63H, CYS191H, CYS42H, CYS58H, GLN151H, GLN38H, GLN65I, GLU192H, GLU39H, GLU57I, GLU58I, GLU61I, GLU62I, GLU77H, GLU80H, GLY142H, GLY193H, GLY54I, HIS51I, HIS57H, ILE59I, ILE82H, LEU40H, LEU41H, LEU64H, LEU64I, LEU65H, LYS109H, LYS36H, LYS60H, LYS70H, LYS81H, MET32H, MET84H, PHE34H, PHE56I, PHE60H, PRO37H, PRO60I, SER149H, SER195H, SER36H, SER72H, SER83H, THR147H, THR149H, THR74H, TRP141H, TRP148H, TRP60H, TYR60H, TYR63I, TYR76H, VAL149H, VAL150H, VAL66H
• H-M: ALA170H, ARG15M, ARG165H, ARG173H, ARG175H, ASN98H, GLU97H, GLY14M, ILE174H, ILE176H, LYS169H, PRO166H, THR172H, THR177H
• H-F: ALA132F, PRO166H
• H-G: ALA132H, ALA170G, ALA170H, ARG165G, ARG165H, ARG173G, ARG173H, ARG187G, ASP222G, CYS168G, CYS168H, GLU164G, GLU164H, GLU186G, GLY186G, GLY186H, GLY223G, GLY223H, ILE174H, LYS169G, LYS169H, LYS185G, LYS185H, LYS224H, PRO166G, PRO166H, PRO186G, PRO186H, SER171G, SER171H, THR172G, THR172H, TYR225G, TYR225H, VAL163G, VAL163H, VAL167G, VAL167H
• M-F: ALA132F, ALA1M, ALA22F, ARG137F, ARG15M, ARG4M, ARG50F, ASP116F, ASP125F, ASP14M, ASP1M, ASP21F, ASP49F, CYS122F, CYS1M, GLN127F, GLN13M, GLN14M, GLN20F, GLU14M, GLU1M, GLU23F, GLU8M, GLY133F, GLY136F, GLY14M, GLY19F, GLY1M, GLY25F, GLY2M, HIS119F, HIS131F, ILE118F, ILE14M, ILE47F, LEU114F, LEU123F, LEU129F, LEU130F, LEU14M, LEU26F, LEU3M, LEU46F, LEU6M, LYS10M, LYS126F, LYS129F, LYS135F, LYS14M, LYS9M, PHE134F, PHE14M, PHE1M, PHE7M, PRO120F, PRO124F, PRO28F, PRO5M, SER115F, SER14M, SER27F, SER48F, THR128F, THR139F, THR14M, TRP29F, TYR117F, TYR14M, VAL121F, VAL12M, VAL138F, VAL24F
• M-G: ALA1M, ARG15M, ARG206G, ARG4M, ASN159G, ASN204G, ASN205G, ASP14M, ASP1M, CYS1M, GLN13M, GLN14M, GLN209G, GLN239G, GLU14M, GLU164G, GLU186G, GLU1M, GLU8M, GLY14M, GLY186G, GLY1M, GLY2M, ILE14M, LEU14M, LEU160G, LEU162G, LEU3M, LYS14M, LYS185G, LYS186G, LYS202G, LYS235G, LYS236G, LYS9M, MET201G, MET210G, PHE14M, PHE199G, PHE1M, PHE232G, PHE7M, PRO161G, PRO204G, SER14M, SER203G, THR14M, THR1M, TRP207G, TYR14M, TYR184G, TYR204G, TYR208G, VAL12M, VAL157G, VAL158G, VAL200G
• F-G: ALA104F, ALA129F, ALA132F, ALA149G, ALA183G, ALA190G, ALA22F, ALA44F, ALA55F, ALA56F, ARG101F, ARG137F, ARG144F, ARG145F, ARG165G, ARG173G, ARG175G, ARG187G, ARG206G, ARG221G, ARG233G, ARG244G, ARG50F, ARG73F, ARG75F, ARG93F, ASN143F, ASN159G, ASN179G, ASN204G, ASN205G, ASN95F, ASN98F, ASP100F, ASP102F, ASP125F, ASP178G, ASP189G, ASP194G, ASP21F, ASP221G, ASP243G, CYS122F, CYS182G, CYS191G, CYS220G, CYS42F, CYS58F, GLN127F, GLN151G, GLN156G, GLN209G, GLN20F, GLN239G, GLN30F, GLU146F, GLU149G, GLU164G, GLU186G, GLU18F, GLU192G, GLU217G, GLU23F, GLU77F, GLU97F, GLY133F, GLY136F, GLY140F, GLY142F, GLY184G, GLY188G, GLY193G, GLY196G, GLY197G, GLY19F, GLY211G, GLY216G, GLY219G, GLY226G, GLY246G, GLY25F, GLY43F, GLY69F, HIS119F, HIS131F, HIS230G, HIS57F, HIS71F, HIS91F, ILE103F, ILE16F, ILE174G, ILE176G, ILE212G, ILE238G, ILE242G, ILE47F, ILE88F, ILE90F, LEU105F, LEU106F, LEU123F, LEU129F, LEU130F, LEU155G, LEU160G, LEU162G, LEU234G, LEU245G, LEU26F, LEU33F, LEU40F, LEU41F, LEU46F, LEU53F, LEU59F, LEU99F, LYS107F, LYS126F, LYS129F, LYS135F, LYS185G, LYS186G, LYS202G, LYS235G, LYS236G, LYS240G, LYS60F, LYS70F, LYS87F, LYS97F, MET180G, MET201G, MET210G, MET32F, PHE134F, PHE181G, PHE199G, PHE227G, PHE232G, PRO120F, PRO124F, PRO152G, PRO161G, PRO166G, PRO198G, PRO204G, PRO28F, PRO92F, SER149G, SER153G, SER195G, SER203G, SER214G, SER247G, SER27F, SER45F, SER48F, SER72F, THR128F, THR139F, THR147F, THR149F, THR172G, THR177G, THR229G, THR54F, THR74F, TRP141F, TRP148F, TRP207G, TRP215G, TRP237G, TRP29F, TRP51F, TRP60F, TYR184G, TYR204G, TYR208G, TYR228G, TYR89F, TYR94F, VAL121F, VAL138F, VAL149G, VAL150G, VAL154G, VAL157G, VAL158G, VAL163G, VAL167G, VAL17F, VAL200G, VAL213G, VAL231G, VAL241G, VAL24F, VAL31F, VAL52F
• F-J: ARG110F, ARG35F, ARG67F, ARG73F, ARG75F, ARG77F, ASN143F, ASN52J, ASP53J, ASP55J, ASP62F, ASP63F, GLN38F, GLN65J, GLU146F, GLU39F, GLU57J, GLU58J, GLU61J, GLU62J, GLU77F, GLU80F, GLY142F, GLY54J, HIS51J, ILE59J, ILE82F, LEU40F, LEU41F, LEU64F, LEU64J, LEU65F, LYS36F, LYS60F, LYS70F, LYS81F, MET32F, MET84F, PHE34F, PHE56J, PRO37F, PRO60J, SER36F, SER72F, SER83F, THR147F, THR74F, TRP141F, TRP148F, TRP60F, TYR63J, TYR76F, VAL66F
• G-J: ASN52J, ASP53J, ASP55J, GLN151G, GLU149G, GLU192G, GLY193G, GLY54J, HIS51J, PHE56J, PRO152G, VAL150G