3BR2

crystal structure of the complex of dequalinium bound to qacr(e120q), a mutant of a multidrug binding transcriptional repressor

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: B-A
  • Int. Res.: 138
  • Norm. En. per Res.: -2.6468
• Hub Node: D(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
B-A	-5.8115	-18.0831	-341.36	-365.2546	138	7	19	15707	3	21	21
D-A	0.0	0.0	-0.0363	-0.0363	3	0	0	14	0	1	1
D-E	0.0	10.7973	-391.121	-380.3237	152	18	21	17262	0	21	24
A-E	-6.9162	-8.0389	-96.9843	-111.9394	51	0	3	3805	0	20	23

Interface residues

• B-A: ALA147A, ALA147B, ALA152A, ALA152B, ALA153A, ALA153B, ALA155A, ALA155B, ALA22B, ALA98A, ALA98B, ARG171A, ARG171B, ASN110A, ASN113A, ASN113B, ASN117A, ASN117B, ASN121A, ASN121B, ASN143A, ASN143B, ASN146A, ASN146B, ASN154A, ASN154B, ASN157A, ASN157B, ASN176A, ASN176B, ASN184A, ASN184B, ASN18B, ASN21A, ASN21B, ASN97A, ASN97B, ASP144A, ASP144B, GLN120A, GLN120B, GLN166A, GLN166B, GLN180A, GLN180B, GLN96A, GLN96B, GLU101A, GLU101B, GLU105A, GLU105B, GLU114A, GLU114B, GLU165A, GLU165B, GLU170A, GLU170B, GLU90A, GLY158A, GLY158B, GLY185A, GLY185B, GLY19B, HIS164A, HIS164B, ILE100A, ILE100B, ILE124A, ILE142A, ILE142B, ILE151A, ILE151B, ILE159A, ILE159B, ILE16B, ILE181A, ILE181B, ILE99A, ILE99B, LEU174A, LEU174B, LEU183A, LEU183B, LEU186A, LEU186B, LEU95B, LYS108A, LYS150A, LYS150B, LYS173A, LYS173B, LYS177A, LYS177B, LYS17B, MET116A, MET116B, MET175A, MET175B, PHE102A, PHE102B, PHE131A, PHE131B, PHE162A, PHE162B, PHE178A, PHE178B, PHE182A, PHE182B, PHE79A, PHE79B, SER141A, SER149A, SER149B, SER179A, SER179B, SER187A, SER187B, THR104A, THR104B, THR161A, THR161B, THR163A, THR163B, TYR103A, TYR103B, TYR107A, TYR123A, TYR123B, TYR20B, TYR92B, TYR93B, VAL145A, VAL148A, VAL148B, VAL156A, VAL156B, VAL160A, VAL160B
• D-A: ASN2A, LEU3A, TYR107D
• D-E: ALA147D, ALA147E, ALA152D, ALA152E, ALA153D, ALA153E, ALA155D, ALA155E, ALA22D, ALA22E, ALA98D, ALA98E, ARG171D, ARG171E, ASN113D, ASN113E, ASN117E, ASN143D, ASN143E, ASN146D, ASN146E, ASN154D, ASN154E, ASN157D, ASN157E, ASN176D, ASN176E, ASN184D, ASN184E, ASN18D, ASN18E, ASN21D, ASN21E, ASN97D, ASN97E, ASP144D, ASP144E, GLN120D, GLN120E, GLN166D, GLN166E, GLN180D, GLN180E, GLN96D, GLN96E, GLU101D, GLU101E, GLU105D, GLU105E, GLU165D, GLU165E, GLU170D, GLU170E, GLY158D, GLY158E, GLY185D, GLY185E, GLY19D, GLY19E, HIS164D, HIS164E, ILE100D, ILE100E, ILE124D, ILE124E, ILE142D, ILE142E, ILE151D, ILE151E, ILE159D, ILE159E, ILE16D, ILE16E, ILE181D, ILE181E, ILE99D, ILE99E, LEU14D, LEU14E, LEU174D, LEU174E, LEU183D, LEU183E, LEU186D, LEU186E, LEU95D, LEU95E, LYS108D, LYS108E, LYS150D, LYS150E, LYS173D, LYS173E, LYS177D, LYS177E, LYS17D, LYS17E, LYS46D, LYS46E, MET175D, MET175E, PHE102D, PHE102E, PHE131D, PHE131E, PHE15D, PHE15E, PHE162D, PHE162E, PHE178D, PHE178E, PHE182D, PHE182E, PHE79D, PHE79E, PRO94E, SER141D, SER149D, SER149E, SER179D, SER179E, SER187D, SER187E, THR104D, THR104E, THR161D, THR161E, THR163D, THR163E, THR23D, THR23E, THR24D, THR24E, TYR103D, TYR103E, TYR107D, TYR107E, TYR123D, TYR20D, TYR20E, TYR92D, TYR92E, TYR93D, TYR93E, VAL145D, VAL145E, VAL148D, VAL148E, VAL156D, VAL156E, VAL160D, VAL160E
• A-E: ALA11E, ASN167E, ASN18E, ASN2A, ASN38A, ASP5E, GLN64E, GLU13E, GLU27E, GLU33A, GLU33E, GLU57E, GLU90E, GLY37A, GLY9E, HIS42A, ILE168E, ILE16E, ILE28E, ILE7A, ILE7E, LEU14E, LEU31E, LEU39A, LEU3A, LEU3E, LEU8E, LYS12E, LYS17E, LYS30A, LYS30E, LYS36A, LYS44A, LYS60E, LYS6E, PHE15E, PRO94E, SER32A, SER32E, SER34A, SER34E, SER35A, THR45A, THR88E, THR89E, TYR40A, TYR41A, TYR91E, VAL10E, VAL29A, VAL29E