1VYQ

novel inhibitors of plasmodium falciparum dutpase provide a platform for anti-malarial drug design

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 94
  • Norm. En. per Res.: -3.1907
• 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	-18.4407	-30.9208	-144.772	-194.1335	87	4	6	6434	2	11	9
A-C	-13.9866	-22.8559	-252.326	-289.1685	97	5	9	9848	2	14	15
B-C	-28.0762	-28.5667	-243.287	-299.9299	94	9	10	9246	2	9	8

Interface residues

• A-B: ALA102A, ALA102B, ALA110A, ALA118A, ALA119A, ARG100A, ARG100B, ARG91B, ASN103A, ASN103B, ASN61A, ASN83A, ASP109A, ASP121A, ASP125B, ASP26B, GLN138B, GLN57A, GLN57B, GLU145B, GLY106A, GLY106B, GLY111A, GLY144A, GLY144B, GLY25B, GLY28B, HIS2B, ILE105A, ILE105B, ILE108A, ILE117A, ILE81B, ILE94B, LEU101A, LEU101B, LEU107A, LEU120A, LEU139B, LEU147B, LEU29B, LEU56B, LEU87A, LEU87B, LEU88A, LEU88B, LEU99B, LYS42A, LYS42B, LYS96B, MET1B, PHE142A, PHE142B, PHE46A, PHE86A, PHE89A, PHE89B, PRO146B, PRO90A, PRO90B, PRO98B, SER104A, SER104B, SER124B, SER141A, SER141B, SER148B, SER27B, SER43A, SER60A, SER85A, SER92B, SER93B, SER95B, THR123A, THR123B, THR143A, THR143B, THR44A, THR45A, THR84A, THR97B, TYR58B, TYR62A, TYR63A, VAL140B, VAL82A
• A-C: ALA102A, ALA102C, ALA110C, ALA118C, ALA119C, ALA55A, ARG100A, ARG100C, ARG91A, ASN103A, ASN103C, ASN122C, ASN61C, ASN83C, ASP109C, ASP121C, ASP125A, ASP26A, GLN138A, GLN57A, GLN57C, GLU145A, GLU150A, GLY106C, GLY111C, GLY144A, GLY28A, HIS22A, HIS23A, HIS2A, ILE105A, ILE105C, ILE108C, ILE117C, ILE81A, ILE94A, LEU101A, LEU101C, LEU107C, LEU120C, LEU139A, LEU147A, LEU29A, LEU3A, LEU56A, LEU87A, LEU87C, LEU88A, LEU88C, LEU99A, LYS42A, LYS42C, LYS4A, LYS59A, LYS65C, LYS96A, MET1A, PHE142A, PHE142C, PHE149A, PHE46C, PHE86C, PHE89A, PHE89C, PRO146A, PRO90A, PRO90C, PRO98A, SER104A, SER104C, SER124A, SER141A, SER141C, SER148A, SER27A, SER43C, SER60C, SER85C, SER92A, SER93A, SER95A, THR123A, THR123C, THR143A, THR143C, THR44C, THR45C, THR84A, THR84C, THR97A, TYR58A, TYR62C, TYR63C, TYR64C, VAL140A, VAL82A, VAL82C
• B-C: ALA102B, ALA102C, ALA110B, ALA119B, ALA55C, ARG100B, ARG100C, ARG91C, ASN103B, ASN103C, ASN122B, ASN61B, ASN80C, ASP109B, ASP121B, ASP26C, GLN138C, GLN57C, GLU145C, GLU150C, GLY106B, GLY106C, GLY111B, GLY144B, GLY144C, GLY28C, HIS22C, HIS2C, ILE105B, ILE105C, ILE108B, ILE117B, ILE81C, ILE94C, LEU101B, LEU101C, LEU107B, LEU120B, LEU139C, LEU147C, LEU29C, LEU3C, LEU56C, LEU87B, LEU87C, LEU88B, LEU88C, LEU99C, LYS42B, LYS4C, LYS59C, LYS65B, LYS96C, MET1C, PHE142B, PHE142C, PHE149C, PHE46B, PHE86B, PHE89B, PHE89C, PRO146C, PRO90B, PRO90C, PRO98C, SER104B, SER104C, SER124C, SER141B, SER141C, SER148C, SER27C, SER43B, SER60B, SER60C, SER85B, SER92C, SER93C, SER95C, THR123B, THR123C, THR143B, THR143C, THR44B, THR45B, THR84B, THR84C, THR97C, TYR58C, TYR62B, TYR63B, TYR64B, VAL140C, VAL82C