2G0E

structure of qacr multidrug transcriptional regulator bound to trivalent and bivalent diamidine drugs

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 147
  • Norm. En. per Res.: -2.6562
• Hub Node: B(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-D	-15.0772	21.1815	-396.573	-390.4687	147	12	19	17295	2	27	26
B-D	0.0	0.0	-0.1906	-0.1906	5	0	0	51	0	1	1
B-E	-10.5197	60.0884	-379.769	-330.2003	155	34	20	17629	0	25	28
D-E	-2.1017	-5.3957	-103.985	-111.4824	55	5	2	4009	0	22	22

Interface residues

• A-D: ALA147A, ALA147D, ALA152A, ALA152D, ALA153A, ALA153D, ALA155A, ALA155D, ALA22A, ALA22D, ALA98A, ALA98D, ARG171A, ARG171D, ASN110D, ASN113A, ASN113D, ASN117A, ASN117D, ASN121D, ASN143A, ASN143D, ASN146A, ASN146D, ASN154A, ASN154D, ASN157A, ASN157D, ASN167D, ASN176A, ASN176D, ASN184A, ASN184D, ASN18A, ASN21A, ASN21D, ASN97A, ASN97D, ASP144A, ASP144D, GLN166A, GLN166D, GLN180A, GLN180D, GLN96A, GLN96D, GLU101A, GLU101D, GLU105A, GLU105D, GLU120A, GLU120D, GLU165A, GLU165D, GLU170A, GLU170D, GLU90D, GLY158A, GLY158D, GLY185A, GLY185D, GLY19A, GLY19D, HIS164A, HIS164D, ILE100A, ILE100D, ILE112A, ILE124D, ILE142A, ILE142D, ILE151A, ILE151D, ILE159A, ILE159D, ILE16A, ILE181A, ILE181D, ILE99A, LEU174A, LEU174D, LEU183A, LEU183D, LEU186A, LEU186D, LEU95A, LYS108A, LYS108D, LYS150A, LYS150D, LYS173A, LYS173D, LYS177A, LYS177D, LYS17A, MET116A, MET116D, MET175A, MET175D, PHE102A, PHE102D, PHE131A, PHE131D, PHE15A, PHE162A, PHE162D, PHE178A, PHE178D, PHE182A, PHE182D, PHE79A, PHE79D, PRO94A, SER141A, SER141D, SER149A, SER149D, SER179A, SER179D, SER187A, SER187D, THR104A, THR104D, THR109D, THR161A, THR161D, THR163A, THR163D, TYR103A, TYR103D, TYR106D, TYR107A, TYR107D, TYR123A, TYR20A, TYR20D, TYR91D, TYR92A, TYR93A, VAL145A, VAL145D, VAL148A, VAL148D, VAL156A, VAL156D, VAL160A, VAL160D
• B-D: ASN2D, ASP5D, LYS108B, LYS4D, TYR107B
• B-E: ALA147B, ALA147E, ALA152B, ALA152E, ALA153B, ALA153E, ALA155B, ALA155E, ALA22B, ALA22E, ALA98B, ALA98E, ARG171B, ARG171E, ASN113B, ASN113E, ASN117B, ASN117E, ASN143B, ASN143E, ASN146B, ASN146E, ASN154B, ASN154E, ASN157B, ASN157E, ASN167B, ASN176B, ASN176E, ASN184B, ASN184E, ASN18B, ASN18E, ASN21B, ASN21E, ASN97B, ASN97E, ASP144B, ASP144E, GLN166B, GLN166E, GLN180B, GLN180E, GLN96B, GLN96E, GLU101B, GLU101E, GLU105B, GLU105E, GLU120B, GLU120E, GLU165B, GLU165E, GLU170B, GLU170E, GLY158B, GLY158E, GLY185B, GLY185E, GLY19B, GLY19E, HIS164B, HIS164E, ILE100B, ILE100E, ILE124B, ILE124E, ILE142B, ILE142E, ILE151B, ILE151E, ILE159B, ILE159E, ILE16B, ILE16E, ILE181B, ILE181E, ILE99B, ILE99E, LEU14B, LEU14E, LEU174B, LEU174E, LEU183B, LEU183E, LEU186B, LEU186E, LEU95B, LEU95E, LYS108B, LYS150B, LYS150E, LYS173B, LYS173E, LYS177B, LYS177E, LYS17B, LYS17E, LYS46B, LYS46E, MET116B, MET116E, MET175B, MET175E, PHE102B, PHE102E, PHE131B, PHE131E, PHE15B, PHE15E, PHE162B, PHE162E, PHE178B, PHE178E, PHE182B, PHE182E, PHE79B, PHE79E, PRO94E, SER141B, SER141E, SER149B, SER149E, SER179B, SER179E, SER187B, SER187E, THR104B, THR104E, THR161B, THR161E, THR163B, THR163E, THR23B, THR23E, THR24B, THR24E, TYR103B, TYR103E, TYR107B, TYR107E, TYR123B, TYR20B, TYR20E, TYR92B, TYR92E, TYR93B, TYR93E, VAL145B, VAL148B, VAL148E, VAL156B, VAL156E, VAL160B, VAL160E
• D-E: ALA11E, ASN167E, ASN18E, ASN2D, ASN2E, ASN38D, ASP5E, GLN64E, GLU13E, GLU27E, GLU33D, GLU33E, GLU57E, GLU90E, GLY37D, GLY9E, HIS42D, ILE168E, ILE16E, ILE28E, ILE7D, ILE7E, LEU14E, LEU31E, LEU39D, LEU3D, LEU3E, LEU8E, LYS12E, LYS17E, LYS30D, LYS30E, LYS36D, LYS44D, LYS4D, LYS60E, LYS67E, LYS6D, LYS6E, PHE15E, PRO94E, SER32D, SER32E, SER34D, SER34E, SER35D, THR45D, THR88E, THR89E, TYR40D, TYR41D, TYR91E, VAL10E, VAL29D, VAL29E