3HFU

crystal structure of the ligand binding domain of e. coli cynr with its specific effector azide

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 136
  • Norm. En. per Res.: -2.9246
• 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-C	-99.7943	-7.9207	-297.694	-405.409	140	25	12	12979	0	18	27
B-C	0.0	0.0	-0.0015	-0.0015	2	0	0	1	0	1	0
B-D	-96.1103	-12.3514	-289.279	-397.7407	136	26	10	12650	0	18	25
C-D	0.0	-13.9194	-40.453	-54.3724	29	7	0	2071	0	13	22

Interface residues

• A-C: ALA111A, ALA111C, ALA115A, ALA115C, ALA196A, ALA196C, ALA221A, ALA221C, ALA226A, ALA226C, ALA96A, ALA96C, ARG116A, ARG116C, ARG201A, ARG201C, ARG232A, ARG232C, ARG233A, ARG233C, ARG94C, ASN222A, ASN222C, ASP112A, ASP112C, ASP249A, ASP249C, GLN123A, GLN123C, GLN125A, GLN125C, GLN216A, GLN216C, GLN247A, GLN247C, GLU126A, GLU126C, GLU197A, GLU197C, GLU220A, GLU220C, GLU229A, GLU229C, GLY107A, GLY107C, GLY91C, HIS248A, HIS248C, ILE106A, ILE106C, ILE120A, ILE120C, ILE219A, ILE219C, ILE224A, ILE224C, ILE231A, ILE231C, ILE95A, ILE95C, LEU109A, LEU109C, LEU122A, LEU122C, LEU124A, LEU124C, LEU191A, LEU191C, LEU193A, LEU193C, LEU194A, LEU194C, LEU228A, LEU228C, LEU230A, LEU230C, LEU236A, LEU236C, LEU93A, LEU93C, LYS131A, LYS131C, LYS190A, LYS190C, LYS289A, LYS289C, PHE101A, PHE101C, PHE105A, PHE105C, PHE113A, PHE113C, PHE198A, PHE198C, PRO108A, PRO108C, PRO118A, PRO118C, PRO99A, PRO99C, SER103A, SER103C, SER119A, SER119C, SER195A, SER195C, SER223A, SER223C, SER225A, SER225C, SER235A, SER235C, SER237A, SER237C, SER92A, SER92C, THR102A, THR102C, THR121A, THR121C, THR234A, THR234C, THR246A, THR246C, TYR104A, TYR104C, TYR114A, TYR114C, TYR117A, TYR117C, VAL192A, VAL192C, VAL217A, VAL217C, VAL218A, VAL218C, VAL227A, VAL227C, VAL97A, VAL97C
• B-C: ASP249B, HIS178C
• B-D: ALA111B, ALA111D, ALA115B, ALA115D, ALA196B, ALA196D, ALA221B, ALA221D, ALA226B, ALA226D, ALA96B, ALA96D, ARG116B, ARG116D, ARG201B, ARG201D, ARG232B, ARG232D, ARG233B, ARG233D, ARG94D, ASN222B, ASN222D, ASP112B, ASP112D, ASP249B, ASP249D, GLN123B, GLN123D, GLN125B, GLN125D, GLN216B, GLN216D, GLN247B, GLN247D, GLU126B, GLU126D, GLU197B, GLU197D, GLU220B, GLU220D, GLU229B, GLU229D, GLY107B, GLY107D, GLY91D, HIS248B, HIS248D, ILE106B, ILE106D, ILE120B, ILE120D, ILE219B, ILE219D, ILE224B, ILE224D, ILE231B, ILE231D, ILE95B, ILE95D, LEU109B, LEU109D, LEU122B, LEU122D, LEU124B, LEU124D, LEU191B, LEU191D, LEU193B, LEU193D, LEU194B, LEU194D, LEU228B, LEU228D, LEU230B, LEU230D, LEU236B, LEU236D, LEU93B, LEU93D, LYS131B, LYS131D, LYS190B, LYS190D, LYS289B, LYS289D, PHE101B, PHE101D, PHE105B, PHE105D, PHE113B, PHE113D, PHE198B, PHE198D, PRO108B, PRO108D, PRO118B, PRO118D, PRO99B, PRO99D, SER103B, SER103D, SER119B, SER119D, SER195B, SER195D, SER223B, SER223D, SER225B, SER225D, SER235B, SER235D, SER92D, THR102B, THR102D, THR121B, THR121D, THR234B, THR234D, THR246D, TYR104B, TYR104D, TYR114B, TYR114D, TYR117B, TYR117D, VAL192B, VAL192D, VAL217B, VAL217D, VAL218B, VAL218D, VAL227B, VAL227D, VAL97B, VAL97D
• C-D: ALA170C, ALA170D, ALA176C, ALA176D, ALA245C, ASP249C, ASP249D, GLN171C, GLN171D, GLY250C, GLY250D, HIS172C, HIS172D, HIS173C, HIS173D, HIS178C, HIS178D, HIS248C, HIS248D, LEU175C, LEU175D, LEU251C, LEU251D, LYS252C, LYS252D, PRO174C, PRO174D, VAL177C, VAL177D