3OT4

structure and catalytic mechanism of bordetella bronchiseptica nicf

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: C-E
  • Int. Res.: 173
  • Norm. En. per Res.: -3.8676
• Hub Node: B(4)

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	0.0	0.0	-79.0299	-79.0299	43	0	9	3235	0	0	5
A-F	-13.7372	21.1774	-111.187	-103.7469	86	5	4	5875	0	28	20
A-H	-88.3241	34.5378	-595.429	-649.2153	176	33	12	24518	0	28	28
B-D	0.0	1.2566	-7.0826	-5.826	17	0	0	281	0	4	10
B-E	0.0	-6.2422	-23.4133	-29.6555	17	0	0	827	0	16	12
B-F	-94.2826	26.6797	-576.187	-643.7898	174	27	13	23787	0	27	29
B-H	-9.9629	21.9361	-150.52	-138.5469	85	7	5	6107	0	30	21
C-D	-2.1957	0.0	-76.6615	-78.8572	44	1	10	3207	0	0	5
C-E	-122.1826	34.3117	-581.222	-669.0929	173	31	13	24021	0	28	29
C-G	-36.9726	22.7092	-142.558	-156.8214	88	12	4	6013	0	31	20
D-E	-36.3358	21.0782	-150.392	-165.6496	86	7	3	6005	0	32	21
D-G	-95.9216	30.0325	-550.602	-616.4911	175	37	11	22957	0	28	29
D-H	0.0	-6.3007	-29.4735	-35.7742	19	0	0	982	1	16	13
E-G	0.0	0.0	-73.7136	-73.7136	43	0	10	3201	0	0	5
E-H	0.0	0.0	-32.7085	-32.7085	39	1	1	1734	0	6	3
F-H	-3.76	0.0	-76.5084	-80.2684	42	1	11	3228	0	0	5

Interface residues

• A-B: ALA129A, ALA129B, ALA130A, ALA130B, ALA133A, ALA133B, ALA158A, ALA158B, ALA161A, ALA161B, ARG135A, ARG135B, ARG164A, ARG164B, ASP157A, ASP157B, GLN134A, GLN134B, GLN138A, GLN138B, GLY136A, GLY136B, GLY162A, GLY162B, LEU132A, LEU132B, LEU17A, LYS20A, LYS20B, MET127A, MET127B, MET159A, MET159B, PHE163A, PHE163B, PRO22A, PRO22B, SER160A, SER160B, TRP131A, TRP131B, VAL137A, VAL137B
• A-F: ALA110A, ALA110F, ALA129A, ALA129F, ALA130A, ALA130F, ALA133A, ALA133F, ALA67A, ALA67F, ALA74A, ALA74F, ALA78A, ALA78F, ARG116A, ARG116F, ARG135A, ARG135F, ASN81A, ASN81F, ASP75A, ASP75F, ASP76A, ASP76F, ASP77A, ASP77F, ASP79A, ASP79F, GLN109A, GLN109F, GLN134A, GLN134F, GLU112A, GLU112F, GLU95A, GLU95F, GLY111A, GLY111F, GLY125A, GLY125F, GLY80A, GLY80F, HIS96A, HIS96F, ILE82A, ILE82F, ILE85A, ILE85F, LEU128A, LEU128F, LYS117A, LYS117F, MET127A, MET127F, PHE123A, PHE123F, PHE83A, PHE83F, PRO108A, PRO108F, PRO120A, PRO120F, SER118A, SER118F, SER84A, SER84F, THR119A, THR119F, THR126A, THR126F, TRP131A, TRP131F, TYR113A, TYR113F, TYR124A, TYR124F, TYR73A, TYR73F, VAL114A, VAL114F, VAL115A, VAL115F, VAL66A, VAL66F, VAL72A, VAL72F
• A-H: ALA129A, ALA129H, ALA145A, ALA145H, ALA153A, ALA153H, ALA158A, ALA158H, ALA15A, ALA15H, ALA161A, ALA161H, ALA16A, ALA16H, ALA176A, ALA176H, ALA182A, ALA182H, ALA192A, ALA192H, ALA193A, ALA193H, ALA38A, ALA38H, ARG10A, ARG10H, ARG152A, ARG152H, ARG164A, ARG164H, ARG175A, ARG175H, ARG188A, ARG188H, ASN183A, ASN183H, ASN81A, ASN81H, ASP157A, ASP157H, ASP174A, ASP174H, ASP186A, ASP186H, ASP36A, ASP36H, GLN11A, GLN11H, GLN138A, GLN138H, GLN189A, GLN189H, GLN39A, GLN39H, GLU181A, GLU181H, GLU9A, GLU9H, GLY125A, GLY125H, GLY12A, GLY12H, GLY149A, GLY149H, GLY14A, GLY14H, GLY162A, GLY162H, GLY178A, GLY178H, GLY33A, GLY33H, GLY41A, GLY41H, GLY42A, GLY42H, GLY43A, GLY43H, GLY6A, GLY89A, GLY89H, HIS180A, HIS180H, ILE45A, ILE45H, ILE82A, ILE82H, ILE85A, ILE85H, LEU140H, LEU166A, LEU177A, LEU177H, LEU17A, LEU17H, LEU5A, LYS117A, LYS117H, LYS190A, LYS190H, LYS20A, LYS20H, LYS86A, LYS86H, MET159A, MET159H, MET187A, MET187H, MET90A, MET90H, PHE123A, PHE123H, PHE13A, PHE13H, PHE163A, PHE163H, PHE185A, PHE185H, PHE34A, PHE34H, PHE40A, PHE40H, PHE83A, PHE83H, PRO120A, PRO120H, PRO165A, PRO165H, PRO179A, PRO179H, PRO18A, PRO18H, PRO37A, PRO37H, PRO88A, PRO88H, SER118A, SER118H, SER121A, SER121H, SER148A, SER148H, SER154A, SER154H, SER160A, SER160H, SER7A, SER7H, SER84A, SER84H, THR119A, THR119H, THR139A, THR139H, THR146A, THR146H, THR147A, THR147H, TYR124A, TYR124H, TYR191A, TYR191H, TYR73H, TYR8A, TYR8H, VAL151A, VAL151H, VAL155A, VAL155H, VAL156A, VAL156H, VAL167A, VAL194A, VAL194H, VAL87A, VAL87H
• B-D: ALA107B, ALA107D, ALA110D, ARG116B, ARG116D, GLN105B, GLN105D, GLN109B, GLU95B, GLU95D, HIS96B, HIS96D, PRO104B, PRO104D, PRO108B, PRO98B, PRO98D
• B-E: ALA74B, ALA78B, ALA97B, ALA97E, ALA99E, ASP75B, ASP75E, ASP76B, ASP76E, ASP77B, GLU95B, GLU95E, HIS96B, HIS96E, LYS94B, PRO98B, PRO98E
• B-F: ALA129B, ALA129F, ALA145B, ALA153B, ALA153F, ALA158B, ALA158F, ALA15B, ALA15F, ALA161B, ALA161F, ALA16B, ALA16F, ALA176B, ALA176F, ALA182B, ALA182F, ALA192B, ALA192F, ALA193B, ALA193F, ALA38B, ALA38F, ARG10B, ARG10F, ARG152B, ARG152F, ARG164B, ARG164F, ARG175B, ARG175F, ARG188B, ARG188F, ASN183B, ASN183F, ASN81B, ASN81F, ASP157B, ASP157F, ASP174B, ASP174F, ASP186B, ASP186F, ASP36B, ASP36F, GLN11B, GLN11F, GLN138B, GLN138F, GLN189B, GLN189F, GLN39B, GLN39F, GLU181B, GLU181F, GLU9B, GLU9F, GLY125B, GLY125F, GLY12B, GLY12F, GLY149B, GLY149F, GLY14B, GLY14F, GLY162B, GLY162F, GLY178B, GLY178F, GLY33B, GLY33F, GLY41B, GLY41F, GLY42B, GLY42F, GLY43B, GLY43F, GLY6B, GLY89B, GLY89F, HIS180B, HIS180F, ILE45B, ILE45F, ILE82B, ILE82F, ILE85B, ILE85F, LEU140B, LEU140F, LEU166B, LEU166F, LEU177B, LEU177F, LEU17B, LEU17F, LEU5B, LYS117B, LYS190B, LYS190F, LYS20B, LYS20F, LYS86B, LYS86F, MET159B, MET159F, MET187B, MET187F, MET90B, MET90F, PHE123B, PHE123F, PHE13B, PHE13F, PHE163B, PHE163F, PHE185B, PHE185F, PHE34B, PHE34F, PHE40B, PHE40F, PHE83B, PHE83F, PRO120B, PRO120F, PRO165B, PRO165F, PRO179B, PRO179F, PRO18B, PRO18F, PRO37B, PRO37F, PRO88B, PRO88F, SER118B, SER118F, SER121B, SER121F, SER148B, SER148F, SER154B, SER154F, SER160B, SER160F, SER7B, SER84B, SER84F, THR119B, THR119F, THR139B, THR139F, THR146B, THR146F, THR147B, THR147F, TYR124B, TYR124F, TYR191B, TYR191F, TYR73B, TYR73F, TYR8B, TYR8F, VAL151B, VAL151F, VAL155B, VAL156B, VAL156F, VAL194B, VAL194F, VAL87B, VAL87F
• B-H: ALA110B, ALA110H, ALA129B, ALA129H, ALA130B, ALA130H, ALA133H, ALA67B, ALA67H, ALA74B, ALA74H, ALA78B, ALA78H, ARG116B, ARG116H, ARG135B, ARG135H, ASN81B, ASN81H, ASP75B, ASP75H, ASP76B, ASP76H, ASP77B, ASP77H, ASP79B, ASP79H, GLN109B, GLN109H, GLN134B, GLN134H, GLU112B, GLU112H, GLU95B, GLU95H, GLY111B, GLY111H, GLY125B, GLY125H, GLY80B, GLY80H, HIS68B, HIS96B, HIS96H, ILE82B, ILE82H, ILE85B, ILE85H, LEU128B, LEU128H, LYS117B, LYS117H, MET127B, MET127H, PHE123B, PHE123H, PHE83B, PHE83H, PRO108B, PRO108H, PRO120B, PRO120H, SER118B, SER118H, SER84H, THR119B, THR119H, THR126B, THR126H, TRP131B, TRP131H, TYR113B, TYR113H, TYR124B, TYR124H, TYR73B, TYR73H, VAL114B, VAL114H, VAL115B, VAL115H, VAL66B, VAL66H, VAL72B, VAL72H
• C-D: ALA129C, ALA129D, ALA130C, ALA130D, ALA133C, ALA133D, ALA158C, ALA158D, ALA161C, ALA161D, ARG135C, ARG135D, ARG164C, ARG164D, ASP157C, ASP157D, GLN134C, GLN134D, GLN138C, GLN138D, GLY136C, GLY136D, GLY162C, GLY162D, LEU132C, LEU132D, LEU17C, LYS20C, LYS20D, MET127C, MET127D, MET159C, MET159D, PHE123C, PHE163C, PHE163D, PRO22C, PRO22D, SER160C, SER160D, TRP131C, TRP131D, VAL137C, VAL137D
• C-E: ALA129C, ALA129E, ALA145C, ALA145E, ALA153C, ALA153E, ALA158C, ALA158E, ALA15C, ALA15E, ALA161C, ALA161E, ALA16C, ALA16E, ALA176C, ALA176E, ALA182C, ALA182E, ALA192C, ALA192E, ALA193C, ALA193E, ALA38C, ALA38E, ARG10C, ARG10E, ARG152C, ARG152E, ARG164C, ARG164E, ARG175C, ARG175E, ARG188C, ARG188E, ASN183C, ASN183E, ASN81C, ASN81E, ASP157C, ASP157E, ASP174C, ASP174E, ASP186C, ASP186E, ASP36C, ASP36E, GLN11C, GLN11E, GLN138C, GLN138E, GLN189C, GLN189E, GLN39C, GLN39E, GLU181C, GLU181E, GLU9C, GLU9E, GLY125C, GLY125E, GLY12C, GLY12E, GLY149C, GLY149E, GLY14C, GLY14E, GLY162C, GLY162E, GLY178C, GLY178E, GLY33C, GLY33E, GLY41C, GLY41E, GLY42C, GLY42E, GLY43C, GLY43E, GLY6E, GLY89C, GLY89E, HIS180C, HIS180E, ILE45C, ILE45E, ILE82C, ILE82E, ILE85C, ILE85E, LEU140C, LEU177C, LEU177E, LEU17C, LEU17E, LEU5E, LYS117C, LYS190C, LYS190E, LYS20C, LYS20E, LYS86C, LYS86E, MET159C, MET159E, MET187C, MET187E, MET90C, MET90E, PHE123C, PHE123E, PHE13C, PHE13E, PHE163C, PHE163E, PHE185C, PHE185E, PHE34C, PHE34E, PHE40C, PHE40E, PHE83C, PHE83E, PRO120C, PRO120E, PRO165C, PRO165E, PRO179C, PRO179E, PRO18C, PRO18E, PRO37C, PRO37E, PRO88C, PRO88E, SER118C, SER118E, SER121C, SER121E, SER148C, SER148E, SER154C, SER154E, SER160C, SER160E, SER7E, SER84C, SER84E, THR119C, THR119E, THR139C, THR139E, THR146C, THR146E, THR147C, THR147E, TYR124C, TYR124E, TYR191C, TYR191E, TYR73C, TYR73E, TYR8C, TYR8E, VAL151C, VAL151E, VAL155C, VAL155E, VAL156C, VAL156E, VAL194C, VAL194E, VAL87C, VAL87E
• C-G: ALA110C, ALA110G, ALA129C, ALA129G, ALA130C, ALA130G, ALA133C, ALA133G, ALA67C, ALA67G, ALA74C, ALA74G, ALA78C, ALA78G, ARG116C, ARG116G, ARG135C, ARG135G, ASN81C, ASN81G, ASP75C, ASP75G, ASP76C, ASP76G, ASP77C, ASP77G, ASP79C, ASP79G, GLN109C, GLN109G, GLN134C, GLN134G, GLU112C, GLU112G, GLU95C, GLU95G, GLY111C, GLY111G, GLY125C, GLY125G, GLY80C, GLY80G, HIS68C, HIS68G, HIS96C, HIS96G, ILE82C, ILE82G, ILE85C, ILE85G, LEU128C, LEU128G, LYS117C, LYS117G, MET127C, MET127G, PHE123C, PHE123G, PHE83C, PHE83G, PRO108C, PRO108G, PRO120C, PRO120G, SER118C, SER118G, SER84C, SER84G, THR119C, THR119G, THR126C, THR126G, TRP131C, TRP131G, TYR113C, TYR113G, TYR124C, TYR124G, TYR73C, TYR73G, VAL114C, VAL114G, VAL115C, VAL115G, VAL66C, VAL66G, VAL72C, VAL72G
• D-E: ALA110D, ALA110E, ALA129D, ALA129E, ALA130D, ALA130E, ALA133D, ALA133E, ALA67D, ALA67E, ALA74D, ALA74E, ALA78D, ALA78E, ARG116D, ARG116E, ARG135D, ARG135E, ASN81D, ASN81E, ASP75D, ASP75E, ASP76D, ASP76E, ASP77D, ASP77E, ASP79D, ASP79E, GLN109D, GLN109E, GLN134D, GLN134E, GLU112D, GLU112E, GLU95D, GLU95E, GLY111D, GLY111E, GLY125D, GLY125E, GLY80D, GLY80E, HIS96D, HIS96E, ILE82D, ILE82E, ILE85D, ILE85E, LEU128D, LEU128E, LYS117D, LYS117E, MET127D, MET127E, PHE123D, PHE123E, PHE83D, PHE83E, PRO108D, PRO108E, PRO120D, PRO120E, SER118D, SER118E, SER84D, SER84E, THR119D, THR119E, THR126D, THR126E, TRP131D, TRP131E, TYR113D, TYR113E, TYR124D, TYR124E, TYR73D, TYR73E, VAL114D, VAL114E, VAL115D, VAL115E, VAL66D, VAL66E, VAL72D, VAL72E
• D-G: ALA129D, ALA129G, ALA145D, ALA145G, ALA153D, ALA153G, ALA158D, ALA158G, ALA15D, ALA15G, ALA161D, ALA161G, ALA16D, ALA16G, ALA176D, ALA176G, ALA182D, ALA182G, ALA192D, ALA192G, ALA193D, ALA193G, ALA38D, ALA38G, ARG10D, ARG10G, ARG152D, ARG152G, ARG164D, ARG164G, ARG175D, ARG175G, ARG188D, ARG188G, ASN183D, ASN183G, ASN81D, ASN81G, ASP157D, ASP157G, ASP174D, ASP174G, ASP186D, ASP186G, ASP36D, ASP36G, GLN11D, GLN11G, GLN138D, GLN138G, GLN189D, GLN189G, GLN39D, GLN39G, GLU181D, GLU181G, GLU9D, GLU9G, GLY125D, GLY125G, GLY12D, GLY12G, GLY149D, GLY149G, GLY14D, GLY14G, GLY162D, GLY162G, GLY173D, GLY178D, GLY178G, GLY33D, GLY33G, GLY41D, GLY41G, GLY42D, GLY42G, GLY43D, GLY43G, GLY89D, GLY89G, HIS180D, HIS180G, ILE45D, ILE45G, ILE71D, ILE82D, ILE82G, ILE85D, ILE85G, LEU140D, LEU166D, LEU166G, LEU177D, LEU177G, LEU17D, LEU17G, LYS117D, LYS190D, LYS190G, LYS20D, LYS20G, LYS86D, LYS86G, MET159D, MET159G, MET187D, MET187G, MET90D, MET90G, PHE123D, PHE123G, PHE13D, PHE13G, PHE163D, PHE163G, PHE185D, PHE185G, PHE34D, PHE34G, PHE40D, PHE40G, PHE83D, PHE83G, PRO120D, PRO120G, PRO165D, PRO165G, PRO179D, PRO179G, PRO18D, PRO18G, PRO37D, PRO37G, PRO88D, PRO88G, SER118D, SER118G, SER121D, SER121G, SER148D, SER148G, SER154D, SER154G, SER160D, SER160G, SER84D, SER84G, THR119D, THR119G, THR139D, THR139G, THR146D, THR146G, THR147D, THR147G, TYR124D, TYR124G, TYR191D, TYR191G, TYR73D, TYR73G, TYR8D, TYR8G, VAL151D, VAL151G, VAL155D, VAL155G, VAL156D, VAL156G, VAL167G, VAL194D, VAL194G, VAL87D, VAL87G
• D-H: ALA101H, ALA74D, ALA78D, ALA97D, ALA97H, ALA99H, ASN32H, ASP75D, ASP75H, ASP76D, ASP76H, ASP77D, GLU95D, GLU95H, HIS96D, HIS96H, LYS94D, PRO98D, PRO98H
• E-G: ALA129E, ALA129G, ALA130E, ALA130G, ALA133E, ALA133G, ALA158E, ALA158G, ALA161E, ALA161G, ARG135E, ARG135G, ARG164E, ARG164G, ASP157E, ASP157G, GLN134E, GLN134G, GLN138E, GLN138G, GLY136E, GLY136G, GLY162E, GLY162G, LEU132E, LEU132G, LEU17E, LYS20E, LYS20G, MET127E, MET127G, MET159E, MET159G, PHE163E, PHE163G, PRO22E, PRO22G, SER160E, SER160G, TRP131E, TRP131G, VAL137E, VAL137G
• E-H: ALA101E, ALA101H, ALA107E, ALA107H, ALA110E, ALA110H, ALA57E, ALA57H, ALA99H, ARG53E, ARG53H, ARG60E, ARG60H, ASN32E, ASN32H, ASP36H, GLN105E, GLN105H, GLN109E, GLN109H, GLU112E, GLU112H, GLY111E, HIS96E, HIS96H, ILE102E, ILE102H, LEU106E, LEU106H, LEU56E, LEU56H, PRO104E, PRO104H, PRO108E, PRO108H, PRO98E, PRO98H, VAL103E, VAL103H
• F-H: ALA129F, ALA129H, ALA130F, ALA130H, ALA133F, ALA133H, ALA158F, ALA158H, ALA161F, ALA161H, ARG135F, ARG135H, ARG164F, ARG164H, ASP157F, ASP157H, GLN134F, GLN134H, GLN138F, GLN138H, GLY136F, GLY136H, GLY162F, GLY162H, LEU132F, LEU132H, LYS20F, LYS20H, MET127F, MET127H, MET159F, MET159H, PHE163F, PHE163H, PRO22F, PRO22H, SER160F, SER160H, TRP131F, TRP131H, VAL137F, VAL137H