1RPW

crystal structure of the multidrug binding protein qacr bound to the diamidine hexamidine

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 144
  • Norm. En. per Res.: -2.8045
• 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-B	-2.706	-2.8593	-398.281	-403.8463	144	16	21	17638	3	27	27
B-C	0.0	0.0	-0.1199	-0.1199	5	0	0	44	0	1	1
B-D	-2.4931	-13.1073	-101.562	-117.1624	53	2	2	4074	1	21	23
C-D	-13.4579	46.5985	-394.641	-361.5004	156	36	23	17511	0	25	31

Interface residues

• A-B: ALA147A, ALA147B, ALA152A, ALA152B, ALA153A, ALA153B, ALA155A, ALA155B, ALA22A, ALA98A, ARG171A, ARG171B, ASN110B, ASN113A, ASN113B, ASN117A, ASN117B, ASN121B, ASN143A, ASN143B, ASN146A, ASN146B, ASN154A, ASN154B, ASN157A, ASN157B, ASN176A, ASN176B, ASN184A, ASN184B, ASN18A, ASN21A, ASN21B, ASN97A, ASN97B, ASP144A, ASP144B, GLN166A, GLN166B, GLN180A, GLN180B, GLN96A, GLN96B, GLU101A, GLU101B, GLU105A, GLU105B, GLU114A, GLU114B, GLU120A, GLU120B, GLU165A, GLU165B, GLU170A, GLU170B, GLU90B, GLY158A, GLY158B, GLY185A, GLY185B, GLY19A, HIS164A, HIS164B, ILE100A, ILE100B, ILE112A, ILE124A, ILE124B, ILE142A, ILE142B, ILE151A, ILE151B, ILE159A, ILE159B, ILE16A, ILE181A, ILE181B, ILE99A, ILE99B, LEU174A, LEU174B, LEU183A, LEU183B, LEU186A, LEU186B, LEU95A, LYS108A, LYS108B, LYS118A, LYS150A, LYS150B, LYS173A, LYS173B, LYS177A, LYS177B, LYS17A, MET116A, MET116B, MET175A, MET175B, PHE102A, PHE102B, PHE131A, PHE131B, PHE15A, PHE162A, PHE162B, PHE178A, PHE178B, PHE182A, PHE182B, PHE79A, PHE79B, PRO94A, SER141B, SER149A, SER149B, SER179A, SER179B, SER187A, SER187B, THR104A, THR104B, THR161A, THR161B, THR163A, THR163B, TYR103A, TYR103B, TYR107A, TYR107B, TYR123A, TYR20A, TYR91B, TYR92A, TYR93A, VAL145A, VAL145B, VAL148A, VAL148B, VAL156A, VAL156B, VAL160A, VAL160B
• B-C: ASN2B, ASP5B, LYS108C, LYS4B, TYR107C
• B-D: ALA11D, ASN18D, ASN2B, ASN2D, ASN38B, ASP5D, GLN64D, GLU13D, GLU27D, GLU33B, GLU33D, GLU57D, GLU90D, GLY37B, GLY9D, HIS164D, HIS42B, ILE168D, ILE16D, ILE28D, ILE7D, LEU14D, LEU31D, LEU39B, LEU3B, LEU3D, LEU8D, LYS12D, LYS17D, LYS30B, LYS30D, LYS36B, LYS44B, LYS4B, LYS60D, LYS67D, LYS6D, PHE15D, PRO94D, SER32B, SER32D, SER34B, SER34D, SER35B, THR45B, THR88D, THR89D, TYR40B, TYR41B, TYR91D, VAL10D, VAL29B, VAL29D
• C-D: ALA147C, ALA147D, ALA152C, ALA152D, ALA153C, ALA153D, ALA155C, ALA155D, ALA22C, ALA22D, ALA98C, ALA98D, ARG171C, ARG171D, ASN113C, ASN113D, ASN117C, ASN117D, ASN143C, ASN143D, ASN146C, ASN146D, ASN154C, ASN154D, ASN157C, ASN157D, ASN176C, ASN176D, ASN184C, ASN184D, ASN18C, ASN18D, ASN21C, ASN21D, ASN97C, ASN97D, ASP144C, ASP144D, GLN166C, GLN166D, GLN180C, GLN180D, GLN96C, GLN96D, GLU101C, GLU101D, GLU105C, GLU105D, GLU120C, GLU120D, GLU165C, GLU165D, GLU170C, GLU170D, GLY158C, GLY158D, GLY185C, GLY185D, GLY19C, GLY19D, HIS164C, HIS164D, ILE100C, ILE100D, ILE124C, ILE124D, ILE142C, ILE142D, ILE151C, ILE151D, ILE159C, ILE159D, ILE16C, ILE16D, ILE181C, ILE181D, ILE99C, ILE99D, LEU14C, LEU14D, LEU174C, LEU174D, LEU183C, LEU183D, LEU186C, LEU186D, LEU87C, LEU95C, LEU95D, LYS108C, LYS150C, LYS150D, LYS173C, LYS173D, LYS177C, LYS177D, LYS17C, LYS17D, LYS46C, LYS46D, MET116C, MET116D, MET175C, MET175D, PHE102C, PHE102D, PHE131C, PHE131D, PHE15C, PHE15D, PHE162C, PHE162D, PHE178C, PHE178D, PHE182C, PHE182D, PHE79C, PHE79D, PRO94C, PRO94D, SER141C, SER141D, SER149C, SER149D, SER179C, SER179D, SER187C, SER187D, THR104C, THR104D, THR161C, THR161D, THR163C, THR163D, THR23C, THR23D, THR24C, THR24D, TYR103C, TYR103D, TYR107C, TYR107D, TYR123C, TYR20C, TYR20D, TYR92C, TYR92D, TYR93C, TYR93D, VAL145C, VAL148C, VAL148D, VAL156C, VAL156D, VAL160C, VAL160D