1P45

targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 149
  • Norm. En. per Res.: -3.6962
• 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	-34.9397	-12.5361	-503.254	-550.7298	149	16	17	17192	2	20	20

Interface residues

• A-B: ALA111A, ALA111B, ALA114A, ALA114B, ALA124A, ALA124B, ALA128A, ALA128B, ALA131A, ALA131B, ALA133A, ALA133B, ALA154A, ALA154B, ALA157A, ALA157B, ALA164A, ALA164B, ALA167A, ALA167B, ALA176A, ALA176B, ALA179A, ALA179B, ARG153A, ARG153B, ARG173A, ARG173B, ARG177A, ARG177B, ASN106A, ASN106B, ASN159A, ASN159B, ASN172A, ASN172B, ASP110A, ASP110B, ASP115A, ASP115B, ASP150A, ASP150B, GLN214A, GLN214B, GLN66A, GLN66B, GLU169A, GLU169B, GLU178A, GLU178B, GLU68A, GLU68B, GLY102A, GLY102B, GLY104A, GLY104B, GLY119A, GLY119B, GLY180A, GLY255A, GLY255B, HIS121A, HIS121B, ILE120A, ILE120B, ILE122A, ILE122B, ILE144A, ILE144B, ILE257A, LEU134B, LEU135A, LEU135B, LEU168A, LEU168B, LEU218A, LYS118A, LYS118B, LYS132A, LYS132B, LYS165A, LYS165B, LYS181A, LYS181B, MET103A, MET130A, MET130B, MET155A, MET155B, MET161A, MET161B, MET98A, MET98B, PHE108A, PHE108B, PHE109A, PHE109B, PHE174A, PHE174B, PRO107A, PRO107B, PRO112A, PRO112B, PRO136A, PRO136B, PRO151A, PRO151B, PRO156A, PRO156B, SER117A, SER117B, SER123B, SER126A, SER126B, SER129A, SER129B, SER152A, SER152B, SER166A, SER166B, SER170A, SER170B, SER186A, SER186B, THR101A, THR162A, THR162B, TRP160A, TRP160B, TYR113A, TYR113B, TYR125A, TYR125B, TYR127A, TYR127B, TYR158A, TYR158B, TYR182A, TYR182B, VAL116A, VAL116B, VAL163A, VAL163B, VAL171A, VAL171B, VAL175A, VAL175B, VAL65A, VAL65B