2KCE

binding of the anticancer drug zd1694 to e. coli thymidylate synthase: assessing specificity and affinity

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 205
  • Norm. En. per Res.: -3.5221
• 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	-44.4057	35.8959	-713.514	-722.0238	205	18	9	25946	7	55	61

Interface residues

• A-B: ALA100A, ALA132A, ALA132B, ALA142A, ALA142B, ALA144A, ALA144B, ALA148A, ALA148B, ALA155A, ALA155B, ALA263A, ALA263B, ARG107A, ARG107B, ARG126A, ARG126B, ARG127A, ARG127B, ARG166A, ARG166B, ARG21A, ARG21B, ARG35A, ARG35B, ASN134A, ASN134B, ASN19A, ASN19B, ASP105A, ASP105B, ASP110A, ASP110B, ASP122A, ASP122B, ASP124A, ASP124B, ASP139A, ASP139B, ASP156A, ASP156B, ASP169A, ASP169B, ASP198A, ASP198B, ASP205A, ASP205B, ASP20A, ASP20B, CYS146A, CYS146B, CYS161A, CYS161B, CYS168A, CYS168B, GLN111A, GLN111B, GLN118A, GLN118B, GLN151A, GLN151B, GLN162A, GLN162B, GLN165A, GLN165B, GLN17A, GLN17B, GLN33A, GLN33B, GLN97A, GLN97B, GLU137A, GLU137B, GLU14A, GLU14B, GLY106A, GLY106B, GLY136A, GLY136B, GLY157A, GLY157B, GLY15A, GLY15B, GLY197B, GLY203A, GLY203B, GLY204A, GLY204B, GLY23A, GLY25A, GLY25B, GLY31A, GLY31B, HIS108A, HIS108B, HIS147B, HIS207A, HIS207B, HIS32A, HIS32B, ILE109A, ILE109B, ILE128A, ILE128B, ILE129A, ILE129B, ILE264A, ILE29A, ILE29B, LEU138A, LEU138B, LEU143A, LEU143B, LEU159A, LEU159B, LEU163A, LEU163B, LEU208A, LEU208B, LEU27A, LEU27B, LYS10A, LYS10B, LYS140A, LYS140B, LYS158A, LYS158B, LYS18A, LYS18B, LYS96A, LYS96B, MET141A, MET141B, MET34A, MET34B, PHE149A, PHE149B, PHE150A, PHE150B, PHE152A, PHE152B, PHE199A, PHE199B, PHE30A, PHE30B, PRO102A, PRO102B, PRO104A, PRO104B, PRO123A, PRO123B, PRO145A, PRO145B, PRO92A, PRO92B, SER125A, SER125B, SER131A, SER131B, SER160A, SER160B, SER167A, SER167B, SER28A, SER28B, THR103A, THR103B, THR114A, THR114B, THR16A, THR16B, THR202A, THR202B, THR206A, THR206B, THR22A, THR22B, THR24A, THR24B, THR26A, THR26B, TRP101A, TRP101B, TRP133A, TRP133B, TRP201A, TRP201B, TRP83A, TRP83B, TRP98A, TRP98B, TYR153A, TYR153B, TYR164A, TYR164B, TYR209A, TYR209B, VAL130A, VAL130B, VAL135A, VAL135B, VAL154A, VAL154B, VAL200A, VAL200B