1D4P

crystal structure of human alpha thrombin in complex with 5- amidinoindole-4-benzylpiperidine inhibitor

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: B-H
  • Int. Res.: 43
  • Norm. En. per Res.: -4.7569
• 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	-111.5396	-123.6429	434.596	199.4135	91	20	2	13520	10	42	30
B-H	-32.2948	-44.7155	-127.538	-204.5483	43	7	2	4929	4	26	8

Interface residues

• A-B: ALA168B, ALA43B, ALA7A, ARG12A, ARG173B, ARG254B, ARG26A, ARG72B, ASN200B, ASN252B, ASN253B, ASP149B, ASP22A, ASP42B, ASP71B, ASP8A, CB7.9678257.77839, CB8.72862-16.13146, CYS155B, CYS9A, GLN167B, GLN257B, GLU16A, GLU21A, GLU25A, GLU27A, GLU30A, GLU44B, GLU6A, GLU6A5, GLY10A, GLY169B, GLY172B, GLY46B, HIS152B, ILE151B, ILE203B, ILE33A, ILE45B, ILE69B, LEU11A, LEU14A, LEU156B, LEU165B, LEU166B, LEU201B, LEU20A, LEU28A, LEU29A, LEU68B, LYS171B, LYS17A, LYS18A, LYS232B, LYS23A, LYS248B, MET247B, MET258B, MET47B, PHE147B, PHE15A, PHE245B, PHE251B, PRO13A, PRO153B, PRO157B, PRO202B, PRO250B, PRO49B, SER148B, SER164B, SER19A, SER249B, SER31A, SER41B, SER48B, SER70B, THR24A, TRP255B, TRP50B, TRP73B, TYR150B, TYR170B, TYR226B, TYR256B, TYR32A, VAL154B, VAL174B, VAL198B, VAL199B, VAL246B
• B-H: ARG104B, ARG106B, ARG109B, ARG56B, ARG98B, ASN110B, ASN93B, ASP301H, GLN192B, GLN311H, GLN60B, GLU108B, GLU112B, GLU303H, GLU304H, GLU307H, GLU308H, GLU61B, GLY191B, GLY300H, ILE114B, ILE305H, LEU310H, LEU62B, LEU63B, LEU95B, LEU96B, LYS101B, LYS142B, LYS57B, MET116B, MET53B, PHE302H, PHE55B, PRO193B, PRO306H, PRO59B, SER103B, SER194B, SER58B, THR105B, TRP177B, TYR107B