3LAP

the structure of the intermediate complex of the arginine repressor from mycobacterium tuberculosis bound to its dna operator and l- canavanine.

• Total interactions analyzed: 66
• Total true interactions: 15
• Strongest Interaction:
  • Chains: C-E
  • Int. Res.: 91
  • Norm. En. per Res.: -3.4224
• Hub Node: A(5)

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	-24.9234	-46.3278	-108.497	-179.7482	57	7	6	5017	3	8	9
A-C	-20.1311	-35.866	-113.884	-169.8812	57	4	6	4949	3	8	9
A-D	-53.3658	-17.6826	-234.116	-305.1644	91	15	6	8686	2	22	26
A-E	0.0	18.6081	-1.684	16.9241	7	0	0	98	0	2	4
A-F	-7.1083	35.7335	-151.541	-122.9157	77	3	7	6806	0	19	19
B-C	-20.7092	-37.1346	-112.421	-170.2647	58	4	6	5054	3	8	9
B-D	0.0	18.3569	-1.6765	16.6804	7	0	0	102	0	2	4
B-E	-7.3272	32.5048	101.935	127.1126	79	9	7	6854	0	19	18
B-F	-51.1923	-1.8096	-221.061	-274.0629	93	14	6	8695	2	22	25
C-D	-4.7375	35.1999	-145.624	-115.1616	77	3	7	6618	0	19	18
C-E	-53.9903	-18.603	-238.841	-311.4343	91	15	6	8746	2	22	26
C-F	0.0	18.7206	-1.7336	16.987	7	0	0	103	0	2	4
D-E	-24.3412	-21.2727	-107.894	-153.5079	57	5	6	4862	3	8	9
D-F	-22.8982	-20.5124	-105.304	-148.7146	57	2	6	4811	3	8	9
E-F	-23.4388	-19.8744	-104.24	-147.5532	56	2	6	4726	3	8	9

Interface residues

• A-B: ALA115A, ALA124A, ALA128B, ALA135B, ALA144A, ALA144B, ALA153B, ALA160A, ARG118A, ARG133B, ARG154B, ASN113A, ASN113B, ASP109A, ASP110A, ASP132B, ASP146A, ASP147A, GLU155B, GLY112A, GLY112B, GLY122A, GLY141B, GLY145A, GLY145B, GLY159A, HIS125A, HIS125B, ILE131B, ILE143A, ILE143B, ILE149A, LEU114A, LEU114B, LEU117A, LEU150A, LEU150B, PRO121A, PRO156B, SER111A, SER129B, SER30B, SER31B, THR108A, THR142A, THR142B, THR148A, THR157B, THR158A, THR158B, VAL116A, VAL139B, VAL140B, VAL151A, VAL151B, VAL152A, VAL152B
• A-C: ALA115C, ALA124C, ALA128A, ALA128C, ALA135A, ALA144A, ALA144C, ALA153A, ALA160C, ARG118C, ARG133A, ARG154A, ASN113A, ASN113C, ASP109C, ASP110C, ASP132A, ASP146C, ASP147C, GLN138A, GLU155A, GLY112A, GLY112C, GLY141A, GLY145A, GLY145C, GLY159C, HIS125A, ILE131A, ILE143A, ILE143C, ILE149C, LEU114A, LEU114C, LEU117C, LEU150A, LEU150C, PRO121C, PRO156A, SER111C, SER129A, SER30A, SER31A, THR108C, THR142A, THR142C, THR148C, THR157A, THR158A, THR158C, VAL116C, VAL139A, VAL140A, VAL151A, VAL151C, VAL152A, VAL152C
• A-D: ALA128D, ALA130D, ALA134D, ALA135D, ALA32A, ALA65A, ALA65D, ALA71A, ALA71D, ARG133D, ARG154D, ARG18A, ARG18D, ARG35A, ARG58A, ARG58D, ARG69A, ARG69D, ARG88D, ASP132D, ASP59A, ASP59D, ASP72A, ASP72D, ASP83D, GLN138D, GLN22D, GLN33A, GLN37A, GLN37D, GLU61A, GLU61D, GLU62A, GLU62D, GLU82A, GLY141D, GLY64A, GLY64D, GLY70A, GLY70D, GLY73A, GLY73D, GLY74A, GLY74D, GLY76A, GLY76D, GLY89D, GLY92D, GLY93D, ILE131D, ILE77A, LEU136D, LEU29A, LEU56A, LEU56D, LEU60A, LEU60D, LEU63A, LEU63D, LEU68A, LEU68D, LYS67A, LYS67D, PRO137D, PRO81A, PRO81D, PRO86D, SER129D, SER30A, SER31A, SER57A, SER57D, SER85D, SER91D, THR142D, THR75A, THR75D, THR94D, TYR78A, TYR78D, VAL139D, VAL140D, VAL34A, VAL66A, VAL66D, VAL79A, VAL79D, VAL80A, VAL80D, VAL87D, VAL90D
• A-E: ASP146A, ASP146E, GLY122A, GLY122E, HIS125E, PRO121A, PRO121E
• A-F: ALA123A, ALA123F, ALA124A, ALA124F, ALA128A, ALA128F, ALA130A, ALA130F, ALA144F, ALA27A, ALA32A, ALA41A, ALA42A, ALA45A, ALA46A, ARG118F, ARG133A, ARG133F, ARG170F, ARG35A, ARG96A, ARG96F, ARG99A, ARG99F, ASN38A, ASP109F, ASP146A, ASP146F, ASP147F, GLN33A, GLN37A, GLU103A, GLU103F, GLU167F, GLU39A, GLU47A, GLU50A, GLY102F, GLY122A, GLY122F, GLY145A, GLY145F, GLY48A, HIS125A, HIS125F, ILE28A, ILE77A, LEU100A, LEU100F, LEU101F, LEU104A, LEU104F, LEU105F, LEU127A, LEU127F, LEU40A, LEU43A, LEU44A, PRO120A, PRO120F, PRO121A, PRO121F, SER107F, SER129A, SER129F, SER30A, SER31A, SER36A, THR108F, THR119A, THR119F, THR148F, TYR126A, TYR126F, VAL106F, VAL116F, VAL34A
• B-C: ALA115B, ALA124B, ALA128B, ALA128C, ALA135C, ALA144B, ALA144C, ALA153C, ALA160B, ARG118B, ARG133C, ARG154C, ASN113B, ASN113C, ASP109B, ASP110B, ASP132C, ASP146B, ASP147B, GLN138C, GLU155C, GLY112B, GLY112C, GLY141C, GLY145B, GLY145C, GLY159B, HIS125B, HIS125C, ILE131C, ILE143B, ILE143C, ILE149B, LEU114B, LEU114C, LEU117B, LEU150B, LEU150C, PRO121B, PRO156C, SER111B, SER129C, SER30C, SER31C, THR108B, THR142B, THR142C, THR148B, THR157C, THR158B, THR158C, VAL116B, VAL139C, VAL140C, VAL151B, VAL151C, VAL152B, VAL152C
• B-D: ASP146B, ASP146D, GLY122B, GLY122D, HIS125D, PRO121B, PRO121D
• B-E: ALA123B, ALA123E, ALA124B, ALA124E, ALA128B, ALA128E, ALA130B, ALA130E, ALA144E, ALA27B, ALA32B, ALA41B, ALA42B, ALA45B, ALA46B, ARG118E, ARG133B, ARG133E, ARG170E, ARG35B, ARG96B, ARG96E, ARG99B, ARG99E, ASN38B, ASP109E, ASP146B, ASP146E, ASP147E, GLN33B, GLN37B, GLU103B, GLU103E, GLU167E, GLU39B, GLU47B, GLU50B, GLY102E, GLY122B, GLY122E, GLY145B, GLY145E, GLY48B, HIS125B, HIS125E, HIS1B, HIS1E, ILE28B, ILE77B, LEU100B, LEU100E, LEU101E, LEU104B, LEU104E, LEU105E, LEU127B, LEU127E, LEU40B, LEU43B, LEU44B, PRO120B, PRO120E, PRO121B, PRO121E, SER107E, SER129B, SER129E, SER30B, SER31B, SER36B, THR108E, THR119B, THR119E, THR148E, TYR126B, TYR126E, VAL106E, VAL116E, VAL34B
• B-F: ALA128F, ALA130F, ALA134F, ALA135F, ALA32B, ALA65B, ALA65F, ALA71B, ALA71F, ARG133F, ARG154F, ARG18B, ARG18F, ARG35B, ARG58B, ARG58F, ARG69B, ARG69F, ARG88F, ASP132F, ASP59B, ASP59F, ASP72B, ASP72F, ASP83F, GLN138F, GLN22F, GLN33B, GLN37B, GLN37F, GLU61B, GLU61F, GLU62B, GLU62F, GLU82B, GLY141F, GLY64B, GLY64F, GLY70B, GLY70F, GLY73B, GLY73F, GLY74B, GLY74F, GLY76B, GLY76F, GLY89F, GLY92F, GLY93F, HIS1B, HIS1F, ILE131F, ILE77B, LEU136F, LEU29B, LEU56B, LEU56F, LEU60B, LEU60F, LEU63B, LEU63F, LEU68B, LEU68F, LYS67B, LYS67F, PRO137F, PRO81B, PRO81F, PRO86F, SER129F, SER30B, SER31B, SER57B, SER57F, SER85F, SER91F, THR142F, THR75B, THR75F, THR94F, TYR78B, TYR78F, VAL139F, VAL140F, VAL34B, VAL66B, VAL66F, VAL79B, VAL79F, VAL80B, VAL80F, VAL87F, VAL90F
• C-D: ALA123C, ALA123D, ALA124C, ALA124D, ALA128C, ALA128D, ALA130C, ALA130D, ALA144D, ALA27C, ALA32C, ALA41C, ALA42C, ALA45C, ALA46C, ARG118D, ARG133C, ARG133D, ARG170D, ARG35C, ARG96C, ARG96D, ARG99C, ARG99D, ASN38C, ASP109D, ASP146C, ASP146D, ASP147D, GLN33C, GLN37C, GLU103C, GLU103D, GLU167D, GLU39C, GLU47C, GLU50C, GLY102D, GLY122C, GLY122D, GLY145C, GLY145D, GLY48C, HIS125C, HIS125D, ILE28C, ILE77C, LEU100C, LEU100D, LEU101D, LEU104C, LEU104D, LEU105D, LEU127C, LEU127D, LEU40C, LEU43C, LEU44C, PRO120C, PRO120D, PRO121C, PRO121D, SER107D, SER129C, SER129D, SER30C, SER31C, SER36C, THR108D, THR119C, THR119D, THR148D, TYR126C, TYR126D, VAL106D, VAL116D, VAL34C
• C-E: ALA128E, ALA130E, ALA134E, ALA135E, ALA32C, ALA65C, ALA65E, ALA71C, ALA71E, ARG133E, ARG154E, ARG18C, ARG18E, ARG35C, ARG58C, ARG58E, ARG69C, ARG69E, ARG88E, ASP132E, ASP59C, ASP59E, ASP72C, ASP72E, ASP83E, GLN138E, GLN22E, GLN33C, GLN37C, GLN37E, GLU61C, GLU61E, GLU62C, GLU62E, GLU82C, GLY141E, GLY64C, GLY64E, GLY70C, GLY70E, GLY73C, GLY73E, GLY74C, GLY74E, GLY76C, GLY76E, GLY89E, GLY92E, GLY93E, ILE131E, ILE77C, LEU136E, LEU29C, LEU56C, LEU56E, LEU60C, LEU60E, LEU63C, LEU63E, LEU68C, LEU68E, LYS67C, LYS67E, PRO137E, PRO81C, PRO81E, PRO86E, SER129E, SER30C, SER31C, SER57C, SER57E, SER85E, SER91E, THR142E, THR75C, THR75E, THR94E, TYR78C, TYR78E, VAL139E, VAL140E, VAL34C, VAL66C, VAL66E, VAL79C, VAL79E, VAL80C, VAL80E, VAL87E, VAL90E
• C-F: ASP146C, ASP146F, GLY122C, GLY122F, HIS125F, PRO121C, PRO121F
• D-E: ALA115D, ALA124D, ALA128D, ALA128E, ALA135E, ALA144D, ALA144E, ALA153E, ALA160D, ALA163D, ARG118D, ARG133E, ARG154E, ASN113D, ASN113E, ASP109D, ASP110D, ASP132E, ASP146D, ASP147D, GLN138E, GLU155E, GLY112D, GLY112E, GLY141E, GLY145D, GLY145E, GLY159D, HIS125D, HIS125E, ILE143D, ILE143E, ILE149D, LEU114D, LEU114E, LEU117D, LEU150D, LEU150E, LEU162E, PRO156E, SER107D, SER111D, SER129E, THR108D, THR142D, THR142E, THR148D, THR157E, THR158D, THR158E, VAL116D, VAL139E, VAL140E, VAL151D, VAL151E, VAL152D, VAL152E
• D-F: ALA115F, ALA124F, ALA128D, ALA128F, ALA135D, ALA144D, ALA144F, ALA153D, ALA160F, ALA163F, ARG118F, ARG133D, ARG154D, ASN113D, ASN113F, ASP109F, ASP110F, ASP132D, ASP146F, ASP147F, GLN138D, GLU155D, GLY112D, GLY112F, GLY141D, GLY145D, GLY145F, GLY159F, HIS125D, HIS125F, ILE143D, ILE143F, ILE149F, LEU114D, LEU114F, LEU117F, LEU150D, LEU150F, LEU162D, PRO156D, SER107F, SER111F, SER129D, THR108F, THR142D, THR142F, THR148F, THR157D, THR158D, THR158F, VAL116F, VAL139D, VAL140D, VAL151D, VAL151F, VAL152D, VAL152F
• E-F: ALA115E, ALA124E, ALA128E, ALA128F, ALA135F, ALA144E, ALA144F, ALA153F, ALA160E, ARG118E, ARG133F, ARG154F, ASN113E, ASN113F, ASP109E, ASP110E, ASP132F, ASP146E, ASP147E, GLN138F, GLU155F, GLY112E, GLY112F, GLY141F, GLY145E, GLY145F, GLY159E, HIS125E, HIS125F, ILE143E, ILE143F, ILE149E, LEU114E, LEU114F, LEU117E, LEU150E, LEU150F, LEU162F, PRO156F, SER107E, SER111E, SER129F, THR108E, THR142E, THR142F, THR148E, THR157F, THR158E, THR158F, VAL116E, VAL139F, VAL140F, VAL151E, VAL151F, VAL152E, VAL152F