2IFA

crystal structure of the putative nitroreductase (smu.260) in complex with fmn from streptococcus mutans, northeast structural genomics target smr5.

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 249
  • Norm. En. per Res.: -4.4306
• Hub Node: A(3)

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	-175.2328	-16.5882	-899.999	-1091.82	248	38	30	34855	6	50	57
A-E	-14.4226	0.0	-123.367	-137.7896	39	11	3	3773	0	0	0
A-F	0.0	-3.1266	-39.0593	-42.1859	48	0	0	2007	1	13	12
B-E	0.0	5.3758	-4.6658	0.71	25	0	0	368	0	7	6
B-F	0.0	21.6751	-28.5404	-6.8653	29	0	1	1541	1	10	10
C-D	-183.0413	-18.3938	-901.775	-1103.21	249	34	29	35059	6	52	57
C-E	-3.9761	39.1574	-58.0885	-22.9073	53	1	1	2935	2	15	11
C-F	0.0	0.0	-162.179	-162.179	43	15	4	4818	0	0	0
D-E	0.0	15.1872	-25.4365	-10.2493	39	2	2	1649	0	16	15
D-F	0.0	29.9546	-59.1842	-29.2296	52	0	0	3058	1	17	12
E-F	-149.921	-15.8378	-859.186	-1024.9449	243	46	25	33726	6	52	58

Interface residues

• A-B: ALA126A, ALA126B, ALA130A, ALA130B, ALA133A, ALA133B, ALA137A, ALA137B, ALA139A, ALA139B, ALA159A, ALA172A, ALA172B, ALA190A, ALA190B, ALA26A, ALA26B, ALA30A, ALA30B, ALA35A, ALA35B, ALA39A, ALA39B, ALA42A, ALA42B, ALA50A, ALA50B, ALA90B, ALA91B, ARG11A, ARG11B, ARG12A, ARG12B, ARG171A, ARG171B, ARG194A, ARG194B, ARG49A, ARG49B, ASN118A, ASN118B, ASN151A, ASN151B, ASN34A, ASN34B, ASN3A, ASN3B, ASN44A, ASN44B, ASP101A, ASP101B, ASP163A, ASP163B, ASP191A, ASP191B, ASP200A, ASP200B, ASP22A, ASP57A, ASP57B, ASP6A, ASP6B, GLN10A, GLN10B, GLN120A, GLN120B, GLN125A, GLN125B, GLN141A, GLN141B, GLN148A, GLN148B, GLN192A, GLN192B, GLN33A, GLN33B, GLN38A, GLN38B, GLN46A, GLN46B, GLN56A, GLN56B, GLN59A, GLN59B, GLN8A, GLN8B, GLU100A, GLU100B, GLU117A, GLU117B, GLU124A, GLU124B, GLU140A, GLU140B, GLU185A, GLU185B, GLU187A, GLU187B, GLU193A, GLU193B, GLU202B, GLU27A, GLY128A, GLY128B, GLY18B, GLY199A, GLY199B, GLY55A, GLY55B, GLY92B, GLY94A, GLY94B, HIS127A, HIS127B, HIS149A, HIS149B, ILE129A, ILE129B, ILE134A, ILE134B, ILE32A, ILE32B, ILE36A, ILE36B, ILE96A, ILE96B, LEU114A, LEU114B, LEU131A, LEU131B, LEU136A, LEU136B, LEU138A, LEU138B, LEU164A, LEU164B, LEU201A, LEU201B, LEU23A, LEU23B, LEU28A, LEU28B, LEU31A, LEU31B, LEU51A, LEU51B, LEU53A, LEU53B, LEU5A, LEU5B, LEU70A, LEU7A, LEU7B, LEU97A, LEU97B, LEU98A, LEU98B, LYS161A, LYS161B, LYS169A, LYS169B, LYS186A, LYS186B, LYS196A, LYS196B, LYS19A, LYS19B, LYS25A, LYS25B, LYS37A, LYS37B, LYS9A, LYS9B, PHE176A, PHE176B, PHE188A, PHE188B, PHE195A, PHE195B, PHE198A, PHE198B, PHE43A, PHE43B, PHE4A, PHE4B, PHE54A, PHE54B, PHE99A, PHE99B, PRO121A, PRO121B, PRO152A, PRO152B, PRO165A, PRO165B, PRO40A, PRO40B, PRO75B, SER123A, SER123B, SER13A, SER13B, SER24A, SER24B, SER2A, SER2B, SER41A, SER41B, SER45A, SER45B, SER48A, SER48B, SER58A, SER58B, THR20A, THR47A, THR47B, THR95A, THR95B, TRP122A, TRP122B, TRP135A, TRP135B, TRP168A, TRP168B, TYR115A, TYR115B, TYR132A, TYR132B, TYR150A, TYR150B, TYR15A, TYR15B, TYR162A, TYR162B, VAL147A, VAL147B, VAL197A, VAL197B, VAL21A, VAL21B, VAL29A, VAL29B, VAL52A, VAL52B, VAL73A, VAL93A, VAL93B
• A-E: ALA103A, ALA116A, ALA116E, ALA42A, ALA42E, ARG106A, ASN107A, ASN107E, ASN111A, ASN111E, ASN118A, ASN118E, ASN44A, ASN44E, GLU109A, GLU110A, GLU110E, LEU108A, LEU108E, LEU114A, LEU114E, PHE112A, PHE112E, PHE119A, PHE119E, PHE43A, PHE43E, PRO113A, PRO113E, SER41A, SER41E, SER45A, SER45E, TRP122A, TRP122E, TYR115A, TYR115E, VAL104A, VAL105A
• A-F: ALA103A, ALA116A, ALA16F, ALA78F, ALA80F, ALA84F, ARG106A, ARG49A, ASN107A, ASN111A, ASN118A, ASN167A, GLN148F, GLU109A, GLU110A, GLU117A, GLU185F, GLU187F, GLU77F, GLY184F, GLY81F, HIS149F, LEU108A, LEU114A, LEU153F, LEU70F, LEU86F, LYS186F, LYS85F, PHE112A, PHE79F, PHE89F, PRO113A, PRO121A, PRO165A, PRO75F, SER13F, SER146F, SER88F, THR74F, THR82F, TRP135F, TYR115A, TYR150F, TYR15F, VAL104A, VAL147F, VAL73F
• B-E: ALA103E, ALA116E, ALA78B, ASN107E, ASN111E, GLN148B, GLU110E, GLU117E, GLU185B, GLU187B, GLU77B, GLY184B, GLY81B, LEU114E, LEU70B, LYS85B, PHE89B, PRO113E, PRO75B, THR74B, THR82B, TYR150B, TYR15B, VAL104E, VAL73B
• B-F: ALA190B, ALA76F, ALA78F, ARG171B, ASN151B, ASP155B, GLU185F, GLU187F, GLU193B, GLU71B, GLU71F, GLU77B, GLU77F, LEU153B, LEU153F, LEU70B, LYS169B, LYS72B, LYS72F, PRO152B, PRO152F, PRO75B, PRO75F, THR74B, THR74F, TYR150B, VAL154B, VAL73B, VAL73F
• C-D: ALA126C, ALA126D, ALA130C, ALA130D, ALA133C, ALA133D, ALA137C, ALA137D, ALA139C, ALA139D, ALA159C, ALA172C, ALA172D, ALA190C, ALA190D, ALA26C, ALA26D, ALA30C, ALA30D, ALA35C, ALA35D, ALA39C, ALA39D, ALA42C, ALA42D, ALA50C, ALA50D, ARG11C, ARG11D, ARG12C, ARG12D, ARG171C, ARG171D, ARG194C, ARG194D, ARG49C, ARG49D, ASN118C, ASN118D, ASN151C, ASN151D, ASN34C, ASN34D, ASN3C, ASN3D, ASN44C, ASN44D, ASP101C, ASP101D, ASP163C, ASP163D, ASP191C, ASP191D, ASP200C, ASP200D, ASP22C, ASP22D, ASP57C, ASP57D, ASP6C, ASP6D, GLN10C, GLN10D, GLN120C, GLN120D, GLN125C, GLN125D, GLN141C, GLN141D, GLN148C, GLN148D, GLN192C, GLN192D, GLN33C, GLN33D, GLN38C, GLN38D, GLN46C, GLN46D, GLN56C, GLN56D, GLN59C, GLN59D, GLN8C, GLN8D, GLU100C, GLU100D, GLU117C, GLU117D, GLU124C, GLU124D, GLU140C, GLU140D, GLU185C, GLU185D, GLU187C, GLU187D, GLU193C, GLU193D, GLU202C, GLU27C, GLU27D, GLY128C, GLY128D, GLY177C, GLY199C, GLY199D, GLY55C, GLY55D, GLY94C, GLY94D, HIS127C, HIS127D, HIS149C, HIS149D, ILE129C, ILE129D, ILE134C, ILE134D, ILE32C, ILE32D, ILE36C, ILE36D, ILE96C, ILE96D, LEU114C, LEU114D, LEU131C, LEU131D, LEU136C, LEU136D, LEU138C, LEU138D, LEU153C, LEU153D, LEU164C, LEU164D, LEU201C, LEU201D, LEU23C, LEU23D, LEU28C, LEU28D, LEU31C, LEU31D, LEU51C, LEU51D, LEU53C, LEU53D, LEU5C, LEU5D, LEU70D, LEU7C, LEU7D, LEU97C, LEU97D, LEU98C, LEU98D, LYS161C, LYS161D, LYS169C, LYS169D, LYS186C, LYS186D, LYS196C, LYS196D, LYS19C, LYS19D, LYS25C, LYS25D, LYS37C, LYS37D, LYS9C, LYS9D, PHE176C, PHE176D, PHE188C, PHE188D, PHE195C, PHE195D, PHE198C, PHE198D, PHE43C, PHE43D, PHE4C, PHE4D, PHE54C, PHE54D, PHE99C, PHE99D, PRO121C, PRO121D, PRO152C, PRO152D, PRO165C, PRO165D, PRO40C, PRO40D, SER123C, SER123D, SER13C, SER13D, SER24C, SER24D, SER2C, SER2D, SER41C, SER41D, SER45C, SER45D, SER48C, SER48D, SER58C, SER58D, THR20D, THR47C, THR47D, THR95C, THR95D, TRP122C, TRP122D, TRP135C, TRP135D, TRP168C, TRP168D, TYR115C, TYR115D, TYR132C, TYR132D, TYR150C, TYR150D, TYR15C, TYR15D, TYR162C, TYR162D, VAL147C, VAL147D, VAL197C, VAL197D, VAL21C, VAL21D, VAL29C, VAL29D, VAL52C, VAL52D, VAL73C, VAL73D, VAL93C, VAL93D
• C-E: ALA103C, ALA116C, ALA78E, ALA80E, ARG106C, ARG12E, ARG49C, ASN107C, ASN111C, ASN118C, ASN151E, ASN167C, ASP101C, GLN102C, GLN148E, GLU109C, GLU110C, GLU117C, GLU185E, GLU187E, GLU69E, GLU77E, GLY184E, GLY81E, HIS149E, LEU114C, LEU153E, LEU70E, LEU86E, LYS186E, LYS72E, LYS85E, PHE112C, PHE79E, PHE89E, PRO113C, PRO165C, PRO75E, SER13E, SER146E, THR166C, THR47C, THR74E, THR82E, TRP135E, TRP168C, TRP62E, TYR115C, TYR150E, TYR15E, VAL104C, VAL147E, VAL73E
• C-F: ALA103C, ALA103F, ALA116C, ALA116F, ALA42C, ALA42F, ARG106C, ASN107C, ASN107F, ASN111C, ASN111F, ASN118C, ASN118F, ASN44C, ASN44F, GLN46C, GLN46F, GLU109C, GLU109F, GLU110C, GLU110F, LEU108C, LEU108F, LEU114C, LEU114F, PHE112C, PHE112F, PHE119C, PHE119F, PHE43C, PHE43F, PRO113C, PRO113F, SER41C, SER41F, SER45C, SER45F, TRP122C, TRP122F, TYR115C, TYR115F, VAL104C, VAL104F
• D-E: ALA190D, ALA190E, ALA76D, ALA76E, ALA78D, ALA78E, ARG171D, ASN151D, ASN151E, ASP155D, ASP191D, ASP191E, GLN192D, GLN192E, GLU187D, GLU187E, GLU193D, GLU193E, GLU71D, GLU71E, GLU77D, GLU77E, LEU153D, LEU153E, LEU70D, LYS169D, LYS186E, LYS72D, LYS72E, PHE188D, PHE188E, PRO152D, PRO152E, PRO75D, PRO75E, THR74D, THR74E, VAL73D, VAL73E
• D-F: ALA103F, ALA116F, ALA78D, ARG106F, ARG12D, ARG49F, ASN107F, ASN111F, ASN167F, ASP101F, GLN102F, GLN148D, GLN46F, GLU109F, GLU110F, GLU117F, GLU185D, GLU187D, GLU77D, GLY184D, GLY81D, HIS149D, ILE14D, LEU108F, LEU114F, LEU153D, LEU70D, LEU86D, LYS186D, LYS85D, PHE112F, PHE79D, PHE89D, PRO113F, PRO165F, PRO75D, SER13D, SER146D, SER45F, SER88D, THR166F, THR47F, THR74D, THR82D, TRP168F, TYR115F, TYR150D, TYR15D, VAL104F, VAL105F, VAL147D, VAL73D
• E-F: ALA126E, ALA126F, ALA130E, ALA130F, ALA133E, ALA133F, ALA137E, ALA137F, ALA139E, ALA139F, ALA172E, ALA172F, ALA190E, ALA190F, ALA26E, ALA26F, ALA30E, ALA30F, ALA35E, ALA35F, ALA39E, ALA39F, ALA42E, ALA42F, ALA50E, ALA50F, ARG11E, ARG11F, ARG12E, ARG12F, ARG171E, ARG171F, ARG194E, ARG194F, ARG49E, ARG49F, ASN118E, ASN118F, ASN151E, ASN151F, ASN34E, ASN34F, ASN3E, ASN3F, ASN44E, ASN44F, ASP101E, ASP101F, ASP163E, ASP163F, ASP191E, ASP191F, ASP200E, ASP200F, ASP57E, ASP57F, ASP6E, ASP6F, GLN10E, GLN10F, GLN120E, GLN120F, GLN125E, GLN125F, GLN141E, GLN141F, GLN148E, GLN148F, GLN173E, GLN192E, GLN192F, GLN33E, GLN33F, GLN38E, GLN38F, GLN46E, GLN46F, GLN56E, GLN56F, GLN59E, GLN59F, GLN8E, GLN8F, GLU100E, GLU100F, GLU117E, GLU117F, GLU124E, GLU124F, GLU140E, GLU140F, GLU185E, GLU185F, GLU187E, GLU187F, GLU193E, GLU193F, GLU202E, GLU27F, GLY128E, GLY128F, GLY177F, GLY199E, GLY199F, GLY55E, GLY55F, GLY92F, GLY94F, HIS127E, HIS127F, HIS149E, HIS149F, ILE129E, ILE129F, ILE134E, ILE134F, ILE32E, ILE32F, ILE36E, ILE36F, ILE96E, ILE96F, LEU114E, LEU114F, LEU131E, LEU131F, LEU136E, LEU136F, LEU138E, LEU138F, LEU153E, LEU153F, LEU164E, LEU164F, LEU201E, LEU23F, LEU28E, LEU28F, LEU31E, LEU31F, LEU51E, LEU51F, LEU53E, LEU53F, LEU5E, LEU5F, LEU70E, LEU70F, LEU7E, LEU7F, LEU97E, LEU97F, LEU98E, LEU98F, LYS161E, LYS161F, LYS169E, LYS169F, LYS186E, LYS186F, LYS196E, LYS196F, LYS19F, LYS25E, LYS25F, LYS37E, LYS37F, LYS9E, LYS9F, PHE176E, PHE176F, PHE188E, PHE188F, PHE195E, PHE195F, PHE198E, PHE198F, PHE43E, PHE43F, PHE4E, PHE4F, PHE54E, PHE54F, PHE99E, PHE99F, PRO121E, PRO121F, PRO152E, PRO152F, PRO165E, PRO165F, PRO40E, PRO40F, PRO75F, SER123E, SER123F, SER13E, SER13F, SER24F, SER2E, SER2F, SER41E, SER41F, SER45E, SER45F, SER48E, SER48F, SER58E, SER58F, THR47E, THR47F, THR74F, THR95E, THR95F, TRP122E, TRP122F, TRP135E, TRP135F, TRP168E, TRP168F, TYR115E, TYR115F, TYR132E, TYR132F, TYR150E, TYR150F, TYR15E, TYR15F, TYR162E, TYR162F, VAL147E, VAL147F, VAL197E, VAL197F, VAL21F, VAL29E, VAL29F, VAL52E, VAL52F, VAL73E, VAL73F, VAL93E, VAL93F