3C27

cyanofluorophenylacetamides as orally efficacious thrombin inhibitors

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: B-H
  • Int. Res.: 47
  • Norm. En. per Res.: -4.0362
• 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	-109.0277	-120.5877	433.309	203.6936	84	21	2	12957	9	38	27
B-H	-13.1494	-29.6513	-146.901	-189.7017	47	6	4	5681	2	28	8

Interface residues

• A-B: ALA168B, ALA43B, ALA7A, ARG12A, ARG173B, ARG248B, ARG26A, ASN194B, ASN246B, ASN247B, ASP149B, ASP22A, ASP42B, ASP8A, CYS155B, CYS9A, GLN167B, GLN251B, GLU16A, GLU21A, GLU25A, GLU27A, GLU30A, GLU44B, GLY10A, GLY169B, GLY172B, GLY46B, HIS152B, ILE151B, ILE197B, ILE45B, ILE69B, LEU11A, LEU14A, LEU156B, LEU165B, LEU166B, LEU195B, LEU20A, LEU28A, LEU29A, LEU68B, LYS171B, LYS17A, LYS18A, LYS226B, LYS23A, LYS242B, MET241B, MET252B, MET47B, PHE147B, PHE15A, PHE239B, PHE245B, PRO13A, PRO153B, PRO157B, PRO196B, PRO244B, PRO49B, SER148B, SER164B, SER19A, SER243B, SER31A, SER41B, SER48B, SER70B, THR175B, THR24A, TRP249B, TRP50B, TYR150B, TYR170B, TYR220B, TYR250B, TYR32A, VAL154B, VAL174B, VAL192B, VAL193B, VAL240B
• B-H: ARG104B, ARG106B, ARG109B, ARG56B, ARG98B, ASN110B, ASN93B, ASP290H, ASP94B, GLN186B, GLN300H, GLN60B, GLU108B, GLU112B, GLU292H, GLU293H, GLU296H, GLU297H, GLU61B, ILE114B, ILE294H, LEU299H, LEU62B, LEU63B, LEU95B, LEU96B, LYS101B, LYS113B, LYS142B, LYS143B, LYS57B, MET116B, MET53B, PHE291H, PHE55B, PRO187B, PRO295H, PRO59B, SER103B, SER115B, SER188B, SER58B, THR105B, TRP177B, TYR107B, TYR298H, VAL97B