3QGT

crystal structure of wild-type pfdhfr-ts complexed with nadph, dump and pyrimethamine

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 343
  • Norm. En. per Res.: -4.4095
• 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	-172.2552	-214.2655	-1125.94	-1512.4607	343	61	33	41883	23	158	97

Interface residues

• A-B: ALA439A, ALA439B, ALA476A, ALA476B, ALA486A, ALA486B, ALA541A, ALA541B, ALA550A, ALA550B, ALA60A, ALA60B, ARG345A, ARG345B, ARG416A, ARG416B, ARG470A, ARG470B, ARG471A, ARG471B, ARG510A, ARG510B, ASN100A, ASN100B, ASN230B, ASN294A, ASN294B, ASN296A, ASN296B, ASN338A, ASN340A, ASN340B, ASN407A, ASN407B, ASN458A, ASN458B, ASN461A, ASN465A, ASN478A, ASN478B, ASN549A, ASN549B, ASN66A, ASN66B, ASP10A, ASP10B, ASP212A, ASP212B, ASP222A, ASP222B, ASP283A, ASP283B, ASP284A, ASP284B, ASP288A, ASP288B, ASP289A, ASP289B, ASP334A, ASP334B, ASP344A, ASP344B, ASP454A, ASP454B, ASP466A, ASP466B, ASP481A, ASP481B, ASP483A, ASP483B, ASP500A, ASP500B, ASP513A, ASP513B, ASP54A, ASP54B, ASP7A, CYS475A, CYS475B, CYS490A, CYS490B, CYS494A, CYS494B, CYS505A, CYS505B, CYS512A, CYS512B, CYS59A, CYS59B, GLN342A, GLN342B, GLN364A, GLN364B, GLN433A, GLN433B, GLN455A, GLN455B, GLN484A, GLN495A, GLN495B, GLN509A, GLN509B, GLN542A, GLN542B, GLU285A, GLU285B, GLU286A, GLU286B, GLU287A, GLU287B, GLU298A, GLU298B, GLU440A, GLU440B, GLY339A, GLY339B, GLY349A, GLY355A, GLY355B, GLY438A, GLY438B, GLY452A, GLY452B, GLY501A, GLY501B, GLY548A, GLY548B, HIS323A, HIS323B, HIS436A, HIS436B, HIS545A, HIS545B, HIS551A, HIS551B, ILE14A, ILE14B, ILE207A, ILE207B, ILE208A, ILE208B, ILE224A, ILE224B, ILE225A, ILE225B, ILE357A, ILE357B, ILE459A, ILE459B, ILE472A, ILE472B, ILE492A, ILE492B, ILE506A, ILE506B, ILE544A, ILE544B, LEU221A, LEU221B, LEU318A, LEU351A, LEU351B, LEU456A, LEU456B, LEU462A, LEU462B, LEU473A, LEU473B, LEU474A, LEU474B, LEU482A, LEU482B, LEU487A, LEU487B, LEU493A, LEU493B, LEU503A, LEU503B, LEU53A, LEU53B, LEU547A, LEU547B, LEU73A, LEU73B, LYS160A, LYS160B, LYS180A, LYS180B, LYS181A, LYS181B, LYS227A, LYS227B, LYS297A, LYS297B, LYS299B, LYS302A, LYS302B, LYS319A, LYS319B, LYS321A, LYS321B, LYS341A, LYS341B, LYS353A, LYS353B, LYS359A, LYS359B, LYS464A, LYS480A, LYS480B, LYS502A, LYS502B, LYS56A, LYS56B, LYS69A, LYS69B, LYS72A, LYS72B, LYS76A, LYS76B, MET485A, MET485B, MET507A, MET507B, MET55A, MET55B, PHE162A, PHE162B, PHE184A, PHE184B, PHE223A, PHE223B, PHE290A, PHE290B, PHE293A, PHE293B, PHE295A, PHE295B, PHE354A, PHE354B, PHE412A, PHE412B, PHE437A, PHE437B, PHE496A, PHE496B, PHE499A, PHE499B, PHE543A, PHE543B, PHE58A, PHE58B, PRO467A, PRO467B, PRO488A, PRO488B, PRO489A, PRO489B, SER209A, SER209B, SER211A, SER211B, SER216A, SER216B, SER317A, SER317B, SER343A, SER343B, SER352A, SER352B, SER469A, SER469B, SER504A, SER504B, SER511A, SER511B, SER52A, SER52B, SER68A, THR185B, THR215A, THR215B, THR346A, THR346B, THR468A, THR468B, THR62A, THR62B, THR63A, THR63B, TRP434A, TRP434B, TRP477A, TRP477B, TYR12A, TYR12B, TYR159A, TYR159B, TYR183A, TYR183B, TYR214A, TYR214B, TYR292A, TYR292B, TYR320A, TYR320B, TYR322A, TYR322B, TYR356A, TYR356B, TYR497A, TYR497B, TYR508A, TYR508B, TYR553A, TYR553B, TYR57A, TYR57B, TYR64A, TYR64B, TYR70B, VAL210A, VAL210B, VAL291A, VAL291B, VAL348A, VAL348B, VAL350A, VAL350B, VAL453A, VAL453B, VAL479A, VAL479B, VAL498A, VAL498B, VAL546A, VAL546B, VAL552A, VAL552B, VAL61A, VAL61B, VAL65A, VAL65B