3HKJ

crystal structure of human thrombin mutant w215a/e217a in complex with the extracellular fragment of human par1

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 42
  • Norm. En. per Res.: -6.1736
• Hub Node: A(2)

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	-99.7193	-45.6136	300.323	154.9901	89	20	2	13373	7	43	32
A-E	0.0	0.0	-0.237	-0.237	3	0	0	32	0	2	0
B-C	-29.1457	-72.8043	-157.34	-259.29	42	6	2	5144	4	15	10
B-E	-35.9809	-38.3317	-59.1025	-133.4151	42	3	0	3056	2	29	30
D-E	-92.879	-62.084	364.94	209.977	83	33	2	12940	8	37	26
E-F	-10.3499	-53.0463	-130.49	-193.8862	37	15	2	4940	2	15	9

Interface residues

• A-B: ALA132B, ALA1A, ALA22B, ARG137B, ARG14A, ARG206B, ARG4A, ARG50B, ASN159B, ASN204B, ASN205B, ASP116B, ASP14A, ASP1A, ASP21B, ASP49B, CB9.3645539.06000, CYS122B, CYS1A, GLN131B, GLN209B, GLU13A, GLU14A, GLU1A, GLU1A5, GLU23B, GLU8A, GLY133B, GLY136B, GLY19B, GLY25B, GLY2A, HIS119B, ILE118B, ILE14A, ILE162B, ILE242B, ILE24B, ILE47B, LEU123B, LEU129B, LEU12A, LEU130B, LEU14A, LEU160B, LEU3A, LEU46B, LEU6A, LYS10A, LYS135B, LYS14A, LYS186B, LYS202B, 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, TRP51B, TYR117B, TYR134B, TYR14A, TYR184B, TYR208B, VAL121B, VAL138B, VAL157B, VAL158B, VAL200B
• A-E: ARG93E, GLU1A, PRO92E
• B-C: ARG35B, ARG67B, ARG73B, ARG75B, ARG77B, ASN143B, ASN49C, ASN62B, ASP50C, GLN151B, GLN38B, GLU39B, GLU53C, GLU57C, GLU77B, GLU80B, ILE82B, LEU33B, LEU40B, LEU41B, LEU64B, LEU65B, LEU85B, LYS109B, LYS36B, LYS51C, LYS70B, LYS81B, MET32B, MET84B, PHE34B, PHE55C, PRO152B, PRO54C, SER72B, SER83B, THR74B, TRP141B, TRP56C, TYR52C, TYR76B, VAL66B
• B-E: ARG101E, ARG126E, ARG175E, ARG233E, ARG50B, ARG93E, ASN179E, ASN95E, ASN98E, ASP100E, ASP178E, ASP243B, ASP49B, GLN239B, GLN244B, GLU247B, GLU86B, GLU97E, GLY246B, HIS91E, ILE176E, ILE238E, ILE242B, LEU108B, LEU234E, LYS107B, LYS109B, LYS110B, LYS235E, LYS236E, LYS240B, LYS240E, PHE232E, PHE245B, PRO111B, PRO92E, SER48B, THR177E, TRP237E, TRP51B, TYR89B, VAL241B
• D-E: ALA132E, ALA1D, ALA22E, ARG137E, ARG14D, ARG187E, ARG206E, ARG4D, ASN159E, ASN204E, ASN205E, ASP116E, ASP14D, ASP1D, ASP21E, CYS122E, CYS1D, GLN131E, GLN209E, GLU13D, GLU14D, GLU23E, GLU8D, GLY133E, GLY136E, GLY19E, GLY25E, GLY2D, HIS119E, ILE118E, ILE14D, ILE162E, ILE24E, ILE47E, ILE79E, LEU123E, LEU129E, LEU12D, LEU14D, LEU160E, LEU3D, LEU46E, LEU6D, LYS10D, LYS135E, LYS14D, LYS202E, LYS9D, MET201E, MET210E, MET26E, PHE114E, PHE199E, PHE204E, PHE7D, PRO120E, PRO124E, PRO161E, PRO204E, PRO28E, PRO5D, SER115E, SER11D, SER129E, SER14D, SER203E, SER20E, SER27E, SER48E, THR139E, THR14D, TRP207E, TRP29E, TYR117E, TYR134E, TYR14D, TYR184E, TYR208E, VAL121E, VAL138E, VAL157E, VAL158E, VAL200E
• E-F: ARG35E, ARG67E, ARG73E, ARG75E, ARG77E, ASN78E, ASP50F, GLN151E, GLN38E, GLU39E, GLU53F, GLU57F, GLU77E, GLU80E, ILE82E, LEU40E, LEU41E, LEU65E, LYS36E, LYS51F, LYS70E, LYS81E, MET32E, PHE34E, PHE55F, PRO152E, PRO37E, PRO54F, SER72E, SER83E, THR74E, TRP141E, TRP56F, TYR52F, TYR76E, VAL112E, VAL66E