3QF3

crystal structure of espr transcription factor from mycobacterium tuberculosis

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 149
  • Norm. En. per Res.: -4.2994
• 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	-60.5948	-11.3659	-568.654	-640.6147	149	18	25	25073	9	61	72
D-B	-23.5205	1.3237	-119.904	-142.1008	67	5	3	5000	2	12	11
D-C	0.0	0.0	-3.7207	-3.7207	16	0	0	363	0	1	0
B-C	-18.3126	-23.2456	-588.79	-630.3482	150	23	28	25992	11	60	72
B-E	-22.7398	-39.6204	-53.0276	-115.3879	39	2	3	2625	5	17	11
C-E	0.0	-6.3167	-0.0372	-6.3539	3	0	0	10	0	4	1
E-F	-29.2742	-9.5309	-532.23	-571.0351	145	19	26	24716	7	63	72

Interface residues

• A-D: ALA104A, ALA104D, ALA107A, ALA107D, ALA113A, ALA113D, ALA114A, ALA114D, ALA128A, ALA128D, ALA32D, ALA33A, ALA33D, ALA36A, ALA36D, ALA66A, ARG101A, ARG101D, ARG102A, ARG102D, ARG106A, ARG106D, ARG121A, ARG121D, ARG126A, ARG126D, ARG127A, ARG127D, ARG22A, ARG22D, ARG70A, ARG70D, ARG96A, ARG96D, ASN67A, ASN67D, ASP120A, ASP120D, ASP123A, ASP123D, ASP132A, ASP86A, ASP86D, ASP97A, ASP97D, ASP98A, ASP98D, CYS93A, GLN105A, GLN105D, GLN115A, GLN115D, GLN116A, GLN116D, GLN90A, GLN90D, GLU124A, GLU124D, GLU129A, GLU129D, GLU29A, GLU29D, GLU37A, GLU37D, GLU88A, GLU88D, GLY109A, GLY109D, GLY130A, GLY130D, GLY21A, GLY21D, GLY23D, GLY38A, GLY38D, GLY99A, GLY99D, HIS108A, HIS108D, HIS25A, HIS25D, ILE103A, ILE103D, ILE122A, ILE122D, ILE131A, ILE131D, ILE39A, ILE39D, ILE71A, ILE71D, LEU110A, LEU110D, LEU119A, LEU119D, LEU125A, LEU125D, LEU13A, LEU13D, LEU34A, LEU34D, LEU85A, LEU85D, LEU89A, LEU89D, LEU92A, LEU92D, LYS117A, LYS117D, LYS35A, LYS35D, LYS72A, LYS72D, LYS84A, LYS84D, LYS87A, LYS87D, MET95A, MET95D, PHE68A, PHE68D, PHE69A, PHE69D, PRO111A, PRO111D, PRO19A, PRO19D, PRO20A, PRO20D, SER112A, SER112D, THR16A, THR16D, THR94A, THR94D, TRP91A, TRP91D, TYR18A, TYR18D, TYR81A, TYR81D, VAL100A, VAL100D, VAL118A, VAL118D, VAL17A, VAL17D, VAL30A, VAL30D
• D-B: ALA128B, ALA133B, ALA60D, ALA63D, ALA66D, ALA73D, ALA74D, ALA7B, ALA8B, ARG126B, ARG127B, ARG12B, ARG50B, ARG54B, ARG54D, ARG9B, ASN11B, ASN53B, ASN53D, ASN56D, ASN67D, ASP132B, ASP15B, ASP78D, ASP86B, ASP97B, CYS93B, GLN48B, GLN48D, GLN90B, GLU129B, GLU80D, GLY130B, GLY52B, GLY52D, GLY59D, ILE131B, ILE71D, LEU10B, LEU49B, LEU49D, LEU89B, LYS72D, LYS87B, MET62D, PHE14B, PHE6B, PHE76D, PRO24B, PRO57D, SER3B, SER51B, SER51D, SER58D, THR16B, THR4B, THR4D, THR55B, THR55D, THR5B, THR5D, THR77D, TYR45D, TYR75B, TYR75D, TYR81D, TYR82B
• D-C: ALA60D, ALA63D, ALA73D, ARG106C, ASN67D, GLN115C, GLY109C, GLY59D, HIS108C, LEU110C, MET62D, PRO111C, SER112C, SER58D, THR61D, THR77D
• B-C: ALA104B, ALA104C, ALA107B, ALA107C, ALA113B, ALA113C, ALA114B, ALA114C, ALA128B, ALA128C, ALA32B, ALA32C, ALA33B, ALA33C, ALA36B, ALA36C, ALA66B, ARG101B, ARG101C, ARG102B, ARG102C, ARG106B, ARG106C, ARG121B, ARG121C, ARG126B, ARG126C, ARG127B, ARG127C, ARG22B, ARG22C, ARG70B, ARG70C, ARG96B, ARG96C, ASN67B, ASN67C, ASP120B, ASP120C, ASP123B, ASP123C, ASP132B, ASP86B, ASP86C, ASP97B, ASP97C, ASP98B, ASP98C, CYS93B, CYS93C, GLN105B, GLN105C, GLN115B, GLN115C, GLN116B, GLN116C, GLN90B, GLN90C, GLU124B, GLU124C, GLU129B, GLU129C, GLU29B, GLU29C, GLU37B, GLU37C, GLU88B, GLU88C, GLY109B, GLY109C, GLY130B, GLY130C, GLY21B, GLY21C, GLY38B, GLY38C, GLY99B, GLY99C, HIS108B, HIS108C, HIS25B, HIS25C, ILE103B, ILE103C, ILE122B, ILE122C, ILE131B, ILE131C, ILE39B, ILE39C, ILE71B, ILE71C, LEU110B, LEU110C, LEU119B, LEU119C, LEU125B, LEU125C, LEU13B, LEU13C, LEU34B, LEU34C, LEU85B, LEU85C, LEU89B, LEU89C, LEU92B, LEU92C, LYS117B, LYS117C, LYS35B, LYS35C, LYS72B, LYS72C, LYS84B, LYS84C, LYS87B, LYS87C, MET95B, MET95C, PHE68B, PHE68C, PHE69B, PHE69C, PRO111B, PRO111C, PRO19B, PRO19C, PRO20B, PRO20C, SER112B, SER112C, THR16B, THR16C, THR94B, THR94C, TRP91B, TRP91C, TYR18B, TYR18C, TYR81B, TYR81C, VAL100B, VAL100C, VAL118B, VAL118C, VAL17B, VAL17C, VAL30B, VAL30C
• B-E: ALA60B, ALA60E, ALA63B, ALA63E, ALA66E, ALA73B, ALA73E, ALA74B, ALA74E, ASN56B, ASN56E, ASP78B, ASP78E, ASP79B, ASP79E, GLU80B, GLU80E, GLY59B, GLY59E, LYS72B, LYS72E, LYS84B, LYS84E, MET62B, MET62E, PHE76B, PHE76E, PRO57B, PRO57E, SER58B, SER58E, THR61B, THR77B, THR77E, TYR75B, TYR75E, TYR81B, TYR81E, TYR82E
• C-E: ARG22C, GLU80E, GLY21C
• E-F: ALA104E, ALA104F, ALA107E, ALA107F, ALA113E, ALA113F, ALA114E, ALA114F, ALA128E, ALA128F, ALA33E, ALA33F, ALA36E, ALA36F, ALA66E, ALA66F, ARG101E, ARG101F, ARG102E, ARG102F, ARG106E, ARG106F, ARG121E, ARG121F, ARG126E, ARG126F, ARG127E, ARG127F, ARG12E, ARG22E, ARG22F, ARG70E, ARG70F, ARG96E, ARG96F, ASN67E, ASN67F, ASP120E, ASP120F, ASP123E, ASP123F, ASP132E, ASP132F, ASP86E, ASP86F, ASP97E, ASP97F, ASP98E, ASP98F, CYS93E, GLN105E, GLN105F, GLN115E, GLN115F, GLN116E, GLN116F, GLN90E, GLN90F, GLU124E, GLU124F, GLU129E, GLU129F, GLU29E, GLU29F, GLU37E, GLU37F, GLU88E, GLU88F, GLY109E, GLY109F, GLY130E, GLY21E, GLY21F, GLY23F, GLY38E, GLY99E, GLY99F, HIS108E, HIS108F, HIS25E, HIS25F, ILE103E, ILE103F, ILE122E, ILE122F, ILE131E, ILE131F, ILE71E, ILE71F, LEU110E, LEU110F, LEU119E, LEU119F, LEU125E, LEU125F, LEU13E, LEU13F, LEU34E, LEU34F, LEU85E, LEU85F, LEU89E, LEU89F, LEU92E, LEU92F, LYS117E, LYS117F, LYS72E, LYS72F, LYS84E, LYS84F, LYS87E, LYS87F, MET95E, MET95F, PHE68E, PHE68F, PHE69E, PHE69F, PRO111E, PRO111F, PRO19E, PRO19F, PRO20E, PRO20F, SER112E, SER112F, THR16E, THR16F, THR94E, THR94F, TRP91E, TRP91F, TYR18E, TYR18F, TYR81E, TYR81F, VAL100E, VAL100F, VAL118E, VAL118F, VAL17E, VAL17F, VAL30E, VAL30F