2P6T

crystal structure of transcriptional regulator nmb0573 and l-leucine complex from neisseria meningitidis

• Total interactions analyzed: 28
• Total true interactions: 20
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 207
  • Norm. En. per Res.: -6.8668
• 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	-338.0866	12.733	-1001.23	-1326.5836	206	67	54	40111	0	40	35
A-C	0.0	18.3379	-51.3083	-32.9704	40	3	0	2372	0	13	19
A-D	-14.8541	4.9529	-61.3978	-71.299	51	4	4	3194	0	8	5
A-G	-8.0714	29.022	-47.7749	-26.8243	48	3	0	2670	0	12	18
A-H	0.0	11.5328	-0.3584	11.1744	6	0	0	44	0	2	1
B-C	0.0	15.0534	-0.878	14.1754	6	0	0	60	0	1	1
B-D	0.0	28.2423	-56.7116	-28.4693	41	0	0	2689	0	11	17
B-G	0.0	4.7711	-63.2722	-58.5011	52	4	4	3220	0	8	5
B-H	0.0	32.5304	-53.662	-21.1316	42	10	0	2493	0	11	19
C-D	-388.0516	-6.4809	-1026.9	-1421.4325	207	85	53	40320	1	42	32
C-E	-13.3654	25.6159	-57.8041	-45.5536	42	0	0	2726	1	11	18
C-F	-12.7468	2.1558	-58.1248	-68.7158	55	11	4	3105	0	8	5
D-E	0.0	10.1574	-0.168	9.9895	6	0	0	37	0	2	1
D-F	0.0	8.4172	-44.3266	-35.9094	37	2	0	2236	0	11	18
E-F	-336.7766	13.0191	-1038.14	-1361.8975	208	72	54	40475	0	41	34
E-G	0.0	28.0832	-43.7754	-15.6922	40	3	0	2307	0	13	19
E-H	-8.1542	4.7779	-52.0546	-55.4309	48	4	4	2955	0	8	5
F-G	0.0	10.2567	-0.4002	9.8565	6	0	0	74	0	1	1
F-H	-9.2162	25.5446	-50.204	-33.8756	39	0	0	2430	0	11	18
G-H	-345.1523	-6.7525	-1028.64	-1380.5447	210	73	54	40301	0	43	33

Interface residues

• A-B: ALA101A, ALA101B, ALA112A, ALA112B, ALA119A, ALA119B, ALA49A, ALA49B, ALA56A, ALA56B, ALA57A, ALA57B, ALA70A, ALA70B, ALA87A, ALA87B, ALA88A, ALA88B, ARG22A, ARG22B, ARG53A, ARG53B, ARG73A, ARG73B, ARG83A, ARG83B, ARG91A, ARG91B, ASN155A, ASN155B, ASN20A, ASN20B, ASN25A, ASN25B, ASN65A, ASN65B, ASP107A, ASP107B, ASP10A, ASP10B, CYS39A, CYS39B, CYS99A, CYS99B, GLN111A, GLN111B, GLN138A, GLN138B, GLN15A, GLN15B, GLN18A, GLN18B, GLN3A, GLN3B, GLN54A, GLN54B, GLN69A, GLN69B, GLU105A, GLU105B, GLU145A, GLU145B, GLU19A, GLU19B, GLU27A, GLU27B, GLU47A, GLU47B, GLU62A, GLU62B, GLU84A, GLU84B, GLU95A, GLU95B, GLY104A, GLY104B, GLY21A, GLY21B, GLY50A, GLY50B, GLY67A, GLY67B, HIS148A, HIS148B, HIS156A, HIS156B, ILE11A, ILE11B, ILE13A, ILE13B, ILE146A, ILE146B, ILE51A, ILE51B, ILE76A, LEU102A, LEU102B, LEU109A, LEU109B, LEU110A, LEU110B, LEU143A, LEU143B, LEU14A, LEU14B, LEU152A, LEU152B, LEU154A, LEU154B, LEU157A, LEU157B, LEU17A, LEU17B, LEU23A, LEU23B, LEU28A, LEU28B, LEU40A, LEU40B, LEU43A, LEU43B, LEU46A, LEU46B, LEU4A, LEU58A, LEU58B, LEU59A, LEU59B, LEU66A, LEU66B, LEU68A, LEU6A, LEU6B, LEU97A, LEU97B, LYS144A, LYS144B, LYS147A, LYS147B, LYS92A, LYS92B, PHE100A, PHE100B, PHE113A, PHE113B, PHE114A, PHE114B, PHE141A, PHE141B, PHE71A, PHE71B, PHE86A, PHE86B, PRO153A, PRO153B, PRO61A, PRO61B, PRO94A, PRO94B, SER139A, SER139B, SER140A, SER140B, SER151A, SER151B, SER29A, SER60A, SER60B, SER63A, SER63B, SER89A, SER89B, SER98A, SER98B, THR103A, THR103B, THR106A, THR106B, THR115A, THR115B, THR149A, THR149B, THR150A, THR150B, THR24A, THR24B, TRP93A, TRP93B, TYR108A, TYR108B, TYR55A, TYR55B, VAL142A, VAL142B, VAL16A, VAL16B, VAL26A, VAL26B, VAL52A, VAL52B, VAL64A, VAL64B, VAL90A, VAL90B, VAL96A, VAL96B
• A-C: ALA101C, ALA137A, ALA79C, ARG73A, ARG77A, ARG77C, ARG83C, ASP107C, ASP126A, ASP136A, GLN135A, GLN135C, GLN138A, GLU105A, GLU105C, GLY104C, GLY133A, HIS131A, HIS132A, ILE72A, ILE76C, LEU102C, LEU125A, LEU129A, LEU68A, LYS78C, LYS80C, PHE120A, PHE141A, SER121A, SER130A, SER139A, SER140A, SER75A, SER75C, THR103C, THR106C, TYR108C, VAL124A, VAL134A
• A-D: ALA119A, ALA119D, ALA137A, ALA137D, ASN118A, ASN118D, ASP116A, ASP116D, ASP126A, ASP126D, GLN138A, GLN69D, GLU145D, GLU62A, GLU62D, GLY67A, GLY67D, HIS122A, HIS122D, ILE146A, ILE146D, LEU125A, LEU125D, LEU128A, LEU128D, LEU129A, LEU129D, LEU143A, LEU143D, LEU68A, LEU68D, LYS144A, LYS144D, PHE120A, PHE120D, PHE123A, PHE123D, PHE141A, PHE141D, SER121A, SER121D, SER139A, SER139D, SER140A, SER140D, THR115A, THR115D, VAL124A, VAL124D, VAL142A, VAL142D
• A-G: ALA101A, ALA137G, ALA70G, ALA79A, ALA79G, ALA82G, ARG73G, ARG77A, ARG77G, ARG83A, ASP107A, ASP126G, ASP136G, GLN135A, GLN135G, GLN138G, GLU105A, GLU105G, GLY104A, GLY133G, HIS122G, HIS131G, HIS132G, ILE72G, ILE76A, ILE76G, LEU102A, LEU125G, LEU128G, LEU129G, LEU68G, LYS78A, LYS78G, LYS80A, PHE120G, PHE141G, SER121G, SER130G, SER139G, SER140G, SER75A, SER75G, THR103A, THR106A, THR127G, TYR108A, VAL124G, VAL134G
• A-H: GLU105A, GLU105H, GLY104A, GLY104H, THR103A, THR103H
• B-C: GLU105B, GLU105C, GLY104B, GLY104C, THR103B, THR103C
• B-D: ALA101B, ALA137D, ALA70D, ALA79B, ARG73D, ARG77D, ARG83B, ASP107B, ASP126D, ASP136D, GLN135B, GLN135D, GLN138D, GLU105B, GLU84B, GLY104B, GLY133D, HIS131D, HIS132D, ILE72D, ILE76B, LEU102B, LEU125D, LEU128D, LEU129D, LEU68D, LYS78B, LYS80B, PHE120D, PHE141D, SER121D, SER130D, SER139D, SER140D, SER75B, THR103B, THR106B, THR127D, TYR108B, VAL124D, VAL134D
• B-G: ALA119B, ALA119G, ALA137B, ALA137G, ARG73B, ASN118B, ASN118G, ASP116B, ASP116G, ASP126B, ASP126G, GLN138B, GLN138G, GLU145B, GLU145G, GLU62B, GLU62G, GLY67B, GLY67G, HIS122B, HIS122G, ILE146B, ILE146G, LEU125B, LEU125G, LEU128G, LEU129B, LEU129G, LEU143B, LEU143G, LEU68B, LEU68G, LYS144B, LYS144G, PHE120B, PHE120G, PHE123B, PHE123G, PHE141B, PHE141G, SER121B, SER121G, SER139B, SER139G, SER140B, SER140G, THR115B, THR115G, VAL124B, VAL124G, VAL142B, VAL142G
• B-H: ALA101H, ALA137B, ALA79H, ARG73B, ARG77B, ARG77H, ARG83H, ASP107H, ASP126B, ASP136B, GLN135B, GLN135H, GLN138B, GLU105B, GLU105H, GLY104H, GLY133B, HIS131B, HIS132B, ILE72B, ILE76B, ILE76H, LEU102H, LEU125B, LEU129B, LEU68B, LYS78B, LYS78H, LYS80H, PHE120B, PHE141B, SER121B, SER130B, SER139B, SER140B, SER75B, SER75H, THR103H, THR106H, TYR108H, VAL124B, VAL134B
• C-D: ALA101C, ALA101D, ALA112C, ALA112D, ALA119C, ALA119D, ALA49C, ALA49D, ALA56C, ALA56D, ALA57C, ALA57D, ALA70C, ALA70D, ALA87C, ALA87D, ALA88C, ALA88D, ARG22C, ARG22D, ARG53C, ARG53D, ARG73C, ARG73D, ARG83C, ARG83D, ARG91C, ARG91D, ASN155C, ASN155D, ASN20C, ASN20D, ASN25C, ASN25D, ASN65C, ASN65D, ASP107C, ASP107D, ASP10C, ASP10D, CYS99C, CYS99D, GLN111C, GLN111D, GLN138C, GLN138D, GLN15C, GLN15D, GLN18C, GLN18D, GLN3D, GLN54C, GLN54D, GLN69C, GLN69D, GLU105C, GLU105D, GLU145C, GLU145D, GLU19C, GLU19D, GLU27D, GLU47C, GLU47D, GLU62C, GLU62D, GLU84C, GLU84D, GLU95C, GLU95D, GLY104C, GLY104D, GLY21C, GLY21D, GLY50C, GLY50D, GLY67C, GLY67D, HIS148C, HIS148D, HIS156C, HIS156D, ILE11C, ILE11D, ILE13C, ILE13D, ILE146C, ILE146D, ILE51C, ILE51D, ILE72C, ILE72D, ILE76C, ILE76D, LEU102C, LEU102D, LEU109C, LEU109D, LEU110C, LEU110D, LEU143C, LEU143D, LEU14C, LEU14D, LEU152C, LEU152D, LEU154C, LEU154D, LEU157C, LEU157D, LEU17C, LEU17D, LEU23C, LEU23D, LEU28C, LEU28D, LEU40C, LEU40D, LEU43C, LEU43D, LEU46C, LEU46D, LEU4D, LEU58C, LEU58D, LEU59C, LEU59D, LEU66C, LEU66D, LEU68C, LEU68D, LEU6C, LEU6D, LEU97C, LEU97D, LYS144C, LYS144D, LYS147C, LYS147D, LYS92C, LYS92D, PHE100C, PHE100D, PHE113C, PHE113D, PHE114C, PHE114D, PHE141C, PHE141D, PHE71C, PHE71D, PHE86C, PHE86D, PRO153C, PRO153D, PRO61C, PRO61D, PRO94C, PRO94D, SER139C, SER139D, SER140C, SER140D, SER151C, SER151D, SER29C, SER60C, SER60D, SER63C, SER63D, SER89C, SER89D, SER98C, SER98D, THR103C, THR103D, THR106C, THR106D, THR115C, THR115D, THR149C, THR149D, THR150C, THR150D, THR24C, THR24D, THR5D, TRP93C, TRP93D, TYR108C, TYR108D, TYR55C, TYR55D, VAL142C, VAL142D, VAL16C, VAL16D, VAL26C, VAL26D, VAL52C, VAL52D, VAL64C, VAL64D, VAL90C, VAL90D, VAL96C, VAL96D
• C-E: ALA101E, ALA137C, ALA70C, ALA79E, ARG73C, ARG77C, ARG77E, ARG83E, ASP107E, ASP126C, ASP136C, GLN135C, GLN135E, GLN138C, GLU105C, GLU105E, GLY104E, HIS131C, HIS132C, ILE72C, ILE76E, LEU102E, LEU125C, LEU128C, LEU129C, LEU68C, LYS78E, LYS80E, PHE120C, PHE141C, SER121C, SER130C, SER139C, SER140C, SER75C, SER75E, THR103E, THR106E, THR127C, TYR108E, VAL124C, VAL134C
• C-F: ALA119C, ALA119F, ALA137C, ALA137F, ARG73F, ASN118C, ASN118F, ASP116C, ASP116F, ASP126C, ASP126F, GLN138C, GLN138F, GLU145C, GLU145F, GLU62C, GLU62F, GLY67C, GLY67F, HIS122C, HIS122F, ILE146C, ILE146F, ILE72C, ILE72F, LEU125C, LEU125F, LEU128C, LEU128F, LEU129C, LEU129F, LEU143C, LEU143F, LEU68C, LEU68F, LYS144C, LYS144F, PHE120C, PHE120F, PHE123C, PHE123F, PHE141C, PHE141F, SER121C, SER121F, SER139C, SER139F, SER140C, SER140F, THR115C, THR115F, VAL124C, VAL124F, VAL142C, VAL142F
• D-E: GLU105D, GLU105E, GLY104D, GLY104E, THR103D, THR103E
• D-F: ALA101D, ALA137F, ALA79D, ARG73F, ARG77D, ARG77F, ARG83D, ASP107D, ASP136F, GLN135D, GLN135F, GLN138F, GLU105D, GLU105F, GLY104D, HIS131F, HIS132F, ILE72F, ILE76D, LEU102D, LEU125F, LEU129F, LEU68F, LYS78D, PHE120F, PHE141F, SER121F, SER130F, SER139F, SER140F, SER75D, SER75F, THR103D, THR106D, TYR108D, VAL124F, VAL134F
• E-F: ALA101E, ALA101F, ALA112E, ALA112F, ALA119E, ALA119F, ALA49E, ALA49F, ALA56E, ALA56F, ALA57E, ALA57F, ALA70E, ALA70F, ALA87E, ALA87F, ALA88E, ALA88F, ARG22E, ARG22F, ARG53E, ARG53F, ARG73E, ARG73F, ARG83E, ARG83F, ARG91E, ARG91F, ASN155E, ASN155F, ASN20E, ASN20F, ASN25E, ASN25F, ASN65E, ASN65F, ASP107E, ASP107F, ASP10F, ASP116E, ASP116F, CYS39E, CYS99E, CYS99F, GLN111E, GLN111F, GLN138E, GLN138F, GLN15E, GLN15F, GLN18E, GLN18F, GLN54E, GLN54F, GLN69E, GLN69F, GLU105E, GLU105F, GLU145E, GLU145F, GLU19E, GLU19F, GLU27E, GLU27F, GLU47E, GLU47F, GLU62E, GLU62F, GLU84E, GLU84F, GLU95E, GLU95F, GLY104E, GLY104F, GLY21E, GLY21F, GLY50E, GLY50F, GLY67E, GLY67F, HIS148E, HIS148F, HIS156E, HIS156F, ILE11E, ILE11F, ILE13E, ILE13F, ILE146E, ILE146F, ILE51E, ILE51F, ILE72E, ILE72F, ILE76F, LEU102E, LEU102F, LEU109E, LEU109F, LEU110E, LEU110F, LEU143E, LEU143F, LEU14E, LEU14F, LEU152E, LEU152F, LEU154E, LEU154F, LEU157E, LEU157F, LEU17E, LEU17F, LEU23E, LEU23F, LEU28E, LEU28F, LEU40E, LEU40F, LEU43E, LEU43F, LEU46E, LEU46F, LEU58E, LEU58F, LEU59E, LEU59F, LEU66E, LEU66F, LEU68E, LEU68F, LEU6E, LEU6F, LEU97E, LEU97F, LYS144E, LYS144F, LYS147E, LYS147F, LYS92E, LYS92F, PHE100E, PHE100F, PHE113E, PHE113F, PHE114E, PHE114F, PHE123E, PHE123F, PHE141E, PHE141F, PHE71E, PHE71F, PHE86E, PHE86F, PRO153E, PRO153F, PRO61E, PRO61F, PRO94E, PRO94F, SER139E, SER139F, SER140E, SER140F, SER151E, SER151F, SER29E, SER60E, SER60F, SER63E, SER63F, SER89E, SER89F, SER98E, SER98F, THR103E, THR103F, THR106E, THR106F, THR115E, THR115F, THR149E, THR149F, THR150E, THR150F, THR24E, THR24F, TRP93E, TRP93F, TYR108E, TYR108F, TYR55E, TYR55F, VAL142E, VAL142F, VAL16E, VAL16F, VAL26E, VAL26F, VAL52E, VAL52F, VAL64E, VAL64F, VAL90E, VAL90F, VAL96E, VAL96F
• E-G: ALA101G, ALA137E, ALA79G, ARG73E, ARG77E, ARG77G, ARG83G, ASP107G, ASP126E, ASP136E, GLN135E, GLN135G, GLN138E, GLU105E, GLU105G, GLY104G, GLY133E, HIS131E, HIS132E, ILE72E, ILE76G, LEU102G, LEU125E, LEU128E, LEU129E, LEU68E, LYS78G, LYS80G, PHE120E, PHE141E, SER121E, SER130E, SER139E, SER140E, SER75G, THR103G, THR106G, TYR108G, VAL124E, VAL134E
• E-H: ALA119E, ALA137E, ALA137H, ASN118E, ASN118H, ASP116E, ASP116H, ASP126E, ASP126H, GLN138E, GLN138H, GLU145E, GLU145H, GLY67E, GLY67H, HIS122E, HIS122H, ILE146E, ILE146H, LEU125E, LEU125H, LEU128E, LEU129E, LEU129H, LEU143E, LEU143H, LEU68E, LEU68H, LYS144E, LYS144H, PHE120E, PHE120H, PHE123E, PHE123H, PHE141E, PHE141H, SER121E, SER121H, SER139E, SER139H, SER140E, SER140H, THR115E, THR115H, VAL124E, VAL124H, VAL142E, VAL142H
• F-G: GLU105F, GLU105G, GLY104F, GLY104G, THR103F, THR103G
• F-H: ALA101F, ALA137H, ARG73H, ARG77F, ARG77H, ARG83F, ASP107F, ASP136H, GLN135F, GLN135H, GLN138H, GLU105F, GLU105H, GLY104F, GLY133H, HIS131H, HIS132H, ILE72H, ILE76F, LEU102F, LEU125H, LEU128H, LEU129H, LYS78F, LYS80F, PHE120H, PHE141H, PHE71H, SER121H, SER130H, SER139H, SER140H, SER75F, SER75H, THR103F, THR106F, TYR108F, VAL124H, VAL134H
• G-H: ALA101G, ALA101H, ALA112G, ALA112H, ALA119G, ALA119H, ALA49G, ALA49H, ALA56G, ALA56H, ALA57G, ALA57H, ALA70G, ALA70H, ALA87G, ALA87H, ALA88G, ALA88H, ARG22G, ARG22H, ARG53G, ARG53H, ARG73G, ARG73H, ARG83G, ARG83H, ARG91G, ARG91H, ASN155G, ASN155H, ASN20G, ASN20H, ASN25G, ASN25H, ASN65G, ASN65H, ASP107G, ASP107H, ASP10H, ASP116G, ASP116H, CYS99G, CYS99H, GLN111G, GLN111H, GLN138G, GLN138H, GLN15G, GLN15H, GLN18G, GLN18H, GLN3G, GLN54G, GLN54H, GLN69G, GLN69H, GLU105G, GLU105H, GLU145G, GLU145H, GLU19G, GLU19H, GLU27G, GLU27H, GLU47G, GLU47H, GLU62G, GLU62H, GLU84G, GLU84H, GLU95G, GLU95H, GLY104G, GLY104H, GLY21G, GLY21H, GLY50G, GLY50H, GLY67G, GLY67H, HIS148G, HIS148H, HIS156G, HIS156H, ILE11G, ILE11H, ILE13G, ILE13H, ILE146G, ILE146H, ILE51G, ILE51H, ILE72G, ILE72H, ILE76G, ILE76H, LEU102G, LEU102H, LEU109G, LEU109H, LEU110G, LEU110H, LEU143G, LEU143H, LEU14G, LEU14H, LEU152G, LEU152H, LEU154G, LEU154H, LEU157G, LEU157H, LEU17G, LEU17H, LEU23G, LEU23H, LEU28G, LEU28H, LEU40G, LEU40H, LEU43G, LEU43H, LEU46G, LEU46H, LEU58G, LEU58H, LEU59G, LEU59H, LEU66G, LEU66H, LEU68G, LEU68H, LEU6G, LEU6H, LEU97G, LEU97H, LYS144G, LYS144H, LYS147G, LYS147H, LYS44H, LYS92G, LYS92H, PHE100G, PHE100H, PHE113G, PHE113H, PHE114G, PHE114H, PHE123G, PHE123H, PHE141G, PHE141H, PHE71G, PHE71H, PHE86G, PHE86H, PRO153G, PRO153H, PRO2G, PRO61G, PRO61H, PRO94G, PRO94H, SER139G, SER139H, SER140G, SER140H, SER151G, SER151H, SER60G, SER60H, SER63G, SER63H, SER89G, SER89H, SER98G, SER98H, THR103G, THR103H, THR106G, THR106H, THR115G, THR115H, THR149G, THR149H, THR150G, THR150H, THR24G, THR24H, TRP93G, TRP93H, TYR108G, TYR108H, TYR55G, TYR55H, VAL142G, VAL142H, VAL16G, VAL16H, VAL26G, VAL26H, VAL52G, VAL52H, VAL64G, VAL64H, VAL90G, VAL90H, VAL96G, VAL96H