3PO1

thrombin in complex with benzothiazole guanidine

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 192
  • Norm. En. per Res.: -7.626
• 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	-69.9043	-90.6798	342.177	181.5928	62	16	3	8203	7	23	20
A-C	-38.7801	-42.1854	-132.872	-213.8376	46	4	0	4909	3	14	8
B-C	-349.7133	-54.3595	-1060.12	-1464.1928	192	50	28	38657	4	53	57
B-D	-15.5862	-49.1964	-123.426	-188.2087	38	4	2	4537	3	23	8
C-D	0.0	0.0	-0.4208	-0.4208	5	0	0	45	0	0	0

Interface residues

• A-B: ALA168B, ALA43B, ALA7A, ARG12A, ARG173B, ARG26A, ASP149B, ASP22A, ASP42B, ASP8A, CYS155B, CYS9A, GLN167B, GLU16A, GLU21A, GLU25A, GLU27A, GLU30A, GLU44B, GLY10A, GLY169B, GLY172B, GLY46B, HIS152B, ILE151B, ILE33A, ILE45B, ILE69B, LEU11A, LEU14A, LEU156B, LEU165B, LEU166B, LEU20A, LEU28A, LEU29A, LEU68B, LYS171B, LYS17A, LYS18A, LYS23A, MET47B, PHE147B, PHE15A, PRO13A, PRO153B, PRO157B, PRO49B, SER148B, SER164B, SER31A, SER41B, SER48B, SER70B, THR175B, THR24A, TRP50B, TYR150B, TYR170B, TYR32A, VAL154B, VAL174B
• A-C: ALA7A, ARG12A, ARG248C, ARG26A, ASN194C, ASN246C, ASN247C, ASP22A, ASP8A, CYS9A, GLN251C, GLU16A, GLU21A, GLU25A, GLU27A, GLU30A, GLY10A, ILE197C, ILE33A, LEU11A, LEU195C, LEU20A, LEU28A, LEU29A, LYS17A, LYS226C, LYS23A, LYS242C, MET241C, MET252C, PHE15A, PHE239C, PHE245C, PRO196C, PRO244C, SER19A, SER243C, SER31A, THR24A, TRP249C, TYR220C, TYR250C, TYR32A, VAL192C, VAL193C, VAL240C
• B-C: ALA137B, ALA162B, ALA163B, ALA168B, ALA218C, ALA230C, ALA43B, ALA66B, ALA77B, ALA78B, ARG104B, ARG106B, ARG125B, ARG134B, ARG159B, ARG173B, ARG200C, ARG208C, ARG210C, ARG227C, ARG248C, ARG263C, ARG275C, ARG72B, ASN127B, ASN131B, ASN179B, ASN194C, ASN214C, ASN246C, ASN247C, ASP133B, ASP135B, ASP158B, ASP213C, ASP229C, ASP234C, ASP262C, ASP285C, ASP42B, CYS155B, CYS217C, CYS231C, CYS261C, CYS64B, CYS80B, GLN167B, GLN186C, GLN191C, GLN251C, GLN281C, GLN286C, GLN51B, GLU108B, GLU118B, GLU130B, GLU160B, GLU182B, GLU199C, GLU224C, GLU232C, GLU259C, GLU39B, GLU44B, GLY100B, GLY169B, GLY172B, GLY176B, GLY178B, GLY185C, GLY219C, GLY228C, GLY233C, GLY236C, GLY237C, GLY253C, GLY258C, GLY260C, GLY268C, GLY40B, GLY46B, GLY65B, HIS102B, HIS123B, HIS152B, HIS272C, HIS79B, ILE120B, ILE122B, ILE136B, ILE197C, ILE209C, ILE211C, ILE254C, ILE280C, ILE284C, ILE37B, ILE45B, ILE69B, LEU132B, LEU138B, LEU156B, LEU165B, LEU166B, LEU180B, LEU190C, LEU195C, LEU276C, LEU54B, LEU62B, LEU63B, LEU68B, LEU75B, LEU81B, LYS101B, LYS119B, LYS140B, LYS171B, LYS181B, LYS221C, LYS226C, LYS242C, LYS266C, LYS277C, LYS278C, LYS282C, LYS88B, MET139B, MET215C, MET241C, MET252C, MET47B, MET53B, PHE216C, PHE239C, PHE245C, PHE269C, PHE274C, PRO124B, PRO153B, PRO157B, PRO187C, PRO196C, PRO201C, PRO238C, PRO244C, PRO49B, SER103B, SER164B, SER188C, SER235C, SER243C, SER256C, SER41B, SER48B, SER67B, SER70B, THR105B, THR161B, THR175B, THR183B, THR212C, THR271C, THR76B, TRP177B, TRP249C, TRP257C, TRP279C, TRP50B, TRP73B, TRP86B, TYR121B, TYR126B, TYR170B, TYR220C, TYR250C, TYR270C, TYR83B, VAL154B, VAL174B, VAL189C, VAL192C, VAL193C, VAL198C, VAL202C, VAL240C, VAL255C, VAL273C, VAL283C, VAL38B, VAL52B, VAL74B
• B-D: ARG104B, ARG106B, ARG109B, ARG56B, ARG98B, ASN110B, ASN93B, ASP355D, GLN60B, GLU108B, GLU112B, GLU357D, GLU358D, GLU362D, GLU61B, GLY361D, ILE114B, ILE359D, LEU364D, LEU54B, LEU62B, LEU63B, LEU96B, LYS101B, LYS142B, LYS143B, LYS57B, MET116B, MET53B, PHE356D, PHE55B, PRO360D, PRO59B, SER103B, SER58B, THR105B, TRP177B, TYR107B
• C-D: ASP355D, GLN186C, PHE356D, PRO187C, SER188C