2Y82

structure and property based design of factor xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine p4 motifs

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 78
  • Norm. En. per Res.: 4.7172
• 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	-49.9517	-29.0088	446.9	367.9395	78	20	3	9498	2	13	14

Interface residues

• A-B: ALA119A, ALA121A, ALA128A, ALA24B, ALA35B, ARG115A, ARG125A, ARG202A, ARG240A, ARG25B, ASN117A, ASN5B, ASP126A, ASP205A, ASP239A, ASP24A, ASP4B, ASP7B, ASP9B, CYS122A, CYS12B, CYS1B, CYS22A, CYS23B, CYS27A, CYS36B, CYS44B, CYS8B, GLN10B, GLN133A, GLN47B, GLU124A, GLU26A, GLY25A, GLY26B, GLY45B, GLY6B, HIS13B, ILE137A, ILE46A, LEU123A, LEU131A, LEU47A, LEU49B, LYS204A, LYS23A, LYS243A, LYS34B, LYS46B, MET116A, MET157A, MET242A, PHE114A, PHE11B, PHE203A, PHE208A, PRO120A, PRO124A, PRO28A, PRO38B, PRO41B, PRO43B, SER130A, SER22B, SER2B, SER48A, THR113A, THR131A, THR206A, THR48B, TRP127A, TRP29A, TYR207A, TYR27B, TYR42B, VAL118A, VAL200A, VAL209A