3QKA

crystal structure of enoyl-coa hydratase echa5 from mycobacterium marinum

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-F
  • Int. Res.: 134
  • Norm. En. per Res.: -5.4556
• 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	-104.543	-130.0605	-483.413	-718.0165	147	25	14	19291	7	40	36
A-C	0.0	8.9059	-88.3043	-79.3984	55	7	8	4510	0	14	9
A-D	0.0	0.0	-9.1411	-9.1411	12	2	0	485	0	0	3
A-E	-2.716	-14.7401	-43.9073	-61.3634	39	0	0	1967	1	16	18
A-F	-115.6357	-147.7744	-467.635	-731.0451	134	22	10	18140	9	35	32
B-C	0.0	3.7289	-19.9775	-16.2486	16	0	1	1046	0	0	4
B-D	0.0	0.6218	-4.4733	-3.8516	28	0	0	608	0	17	15
B-E	0.0	0.0	-3.7417	-3.7417	26	0	0	507	0	12	7
B-F	-73.3952	-108.2675	-471.776	-653.4388	137	21	10	18286	7	34	32
C-D	-112.4947	-148.68	-466.325	-727.4997	135	19	10	17913	10	35	32
C-E	-82.5983	-125.2484	-458.864	-666.7107	134	20	10	18070	8	33	33
C-F	-12.322	69.2031	-181.211	-124.33	93	12	0	6500	1	28	23
D-E	-84.6506	-117.7138	-510.592	-712.9565	146	24	14	19995	7	38	30
D-F	0.0	8.9507	-140.315	-131.3643	70	4	12	6325	1	13	10
E-F	0.0	0.0	-18.0172	-18.0172	15	1	0	869	0	0	3

Interface residues

• A-B: ALA154A, ALA169B, ALA171A, ALA171B, ALA175B, ALA192B, ALA197B, ALA210B, ALA220B, ALA221B, ALA227B, ALA233B, ALA234B, ALA236B, ALA64A, ALA68A, ALA72A, ALA74A, ALA76A, ARG118B, ARG131A, ARG132A, ARG144A, ARG144B, ARG147A, ARG147B, ARG153A, ARG153B, ARG162A, ARG177B, ARG204B, ARG207B, ARG231B, ARG79A, ARG89A, ASN176B, ASN75A, ASP116B, ASP139A, ASP156A, ASP167B, ASP206B, ASP223B, CYS115B, CYS130A, CYS202B, GLN194B, GLN200B, GLN201B, GLN212A, GLN212B, GLN213A, GLN213B, GLU110A, GLU168A, GLU168B, GLU218B, GLU225B, GLU235B, GLU238B, GLU73A, GLY134A, GLY140A, GLY141A, GLY150A, GLY150B, GLY161A, GLY173B, GLY215A, GLY215B, GLY70A, GLY83A, HIS151A, HIS151B, HIS78A, ILE138A, ILE149A, ILE149B, ILE158A, ILE172A, ILE172B, ILE229B, ILE97B, LEU113B, LEU117B, LEU137A, LEU145A, LEU145B, LEU148A, LEU148B, LEU159A, LEU170B, LEU174B, LEU191B, LEU195B, LEU198B, LEU203B, LEU208B, LEU211A, LEU211B, LEU216A, LEU216B, LEU222B, LEU224B, LEU237B, LEU92A, LYS94B, MET155A, MET157A, MET90A, MET91A, MET91B, PHE129A, PHE226B, PHE69A, PRO136A, PRO146A, PRO146B, PRO199B, PRO217A, PRO217B, PRO82A, PRO84A, PRO95B, SER152A, SER205B, SER209B, SER219B, SER228B, SER230B, SER88A, THR142A, THR160A, THR71A, THR80A, TRP114A, TRP114B, TRP133A, TRP214A, TRP214B, VAL128A, VAL135A, VAL143A, VAL164A, VAL50B, VAL77A, VAL96B
• A-C: ALA220A, ALA220C, ALA221A, ALA221C, ALA227A, ALA227C, ALA233A, ALA233C, ALA234A, ALA234C, ALA236C, ARG231A, ARG231C, ARG44C, ASP223A, ASP223C, GLN212A, GLN212C, GLN213C, GLU218A, GLU225A, GLU225C, GLU235A, GLU235C, GLU238C, GLY215A, GLY215C, ILE229A, ILE229C, LEU208C, LEU216A, LEU216C, LEU222A, LEU222C, LEU224A, LEU224C, LEU237C, MET91A, MET91C, PHE226A, PHE226C, PRO217A, PRO217C, SER205C, SER209C, SER219A, SER219C, SER228A, SER228C, SER230A, SER230C, TRP214A, TRP214C, VAL232A, VAL232C
• A-D: ALA220A, ALA220D, ALA221D, GLU218A, GLU218D, GLY215A, LEU216A, LEU216D, PRO217A, PRO217D, SER219A, SER219D
• A-E: ALA40E, ARG204A, ARG207A, ARG207E, ARG231A, ARG44A, ARG44E, ARG79A, ARG79E, ARG89A, ASP43A, ASP43E, GLN212A, GLN212E, GLY81A, GLY81E, HIS78A, HIS78E, LEU208A, LEU208E, LEU211A, LEU211E, LEU224A, LEU92A, LEU92E, LYS94A, LYS94E, MET90A, MET90E, MET91A, MET91E, PRO82E, SER205A, SER93A, SER93E, THR80A, THR80E, TYR36A, TYR36E
• A-F: ALA154F, ALA169A, ALA171A, ALA171F, ALA175A, ALA192A, ALA197A, ALA210A, ALA220A, ALA221A, ALA227A, ALA233A, ALA76F, ARG118A, ARG131F, ARG132F, ARG144A, ARG144F, ARG147A, ARG147F, ARG153A, ARG153F, ARG162F, ARG177A, ARG204A, ARG207A, ARG231A, ARG79F, ARG89F, ASN176A, ASP116A, ASP139F, ASP156F, ASP167A, ASP206A, ASP223A, CYS115A, CYS130F, CYS202A, GLN194A, GLN200A, GLN201A, GLN212A, GLN212F, GLN213A, GLN213F, GLU110F, GLU168A, GLU168F, GLU218A, GLU225A, GLY134F, GLY140F, GLY141F, GLY150A, GLY150F, GLY161F, GLY173A, GLY215A, GLY215F, GLY83F, HIS151A, HIS151F, HIS78F, ILE138F, ILE149A, ILE149F, ILE158F, ILE172A, ILE172F, ILE229A, ILE97A, LEU113A, LEU117A, LEU137F, LEU145A, LEU145F, LEU148A, LEU148F, LEU159F, LEU170A, LEU174A, LEU191A, LEU195A, LEU198A, LEU203A, LEU208A, LEU211A, LEU211F, LEU216A, LEU216F, LEU222A, LEU224A, LYS94A, MET155F, MET157F, MET90F, MET91A, MET91F, PHE129F, PHE226A, PHE69F, PRO136F, PRO146A, PRO146F, PRO199A, PRO217A, PRO217F, PRO82F, PRO84F, PRO95A, SER152F, SER205A, SER209A, SER219A, SER228A, SER230A, SER88F, THR142F, THR160F, THR80F, TRP114A, TRP114F, TRP133F, TRP214A, TRP214F, VAL128F, VAL135F, VAL143F, VAL164F, VAL232A, VAL50A, VAL77F, VAL96A
• B-C: ALA220B, ALA220C, ALA221B, ALA221C, ASP223B, ASP223C, GLU218B, GLU218C, GLY215B, GLY215C, LEU216B, LEU216C, PRO217B, PRO217C, SER219B, SER219C
• B-D: ALA40B, ARG231D, ARG44B, ARG44D, ARG79B, ARG79D, ASP43B, ASP43D, GLN212D, GLY81B, GLY81D, HIS78B, HIS78D, LEU208D, LEU224D, LEU92B, LEU92D, MET90B, MET90D, MET91B, MET91D, PRO82D, SER93B, SER93D, THR80B, THR80D, TYR36B, TYR36D
• B-E: ALA220B, ALA220E, ALA227B, ALA227E, ARG231B, ARG231E, ASP223B, ASP223E, GLN201E, GLN212B, GLN212E, GLY215B, GLY215E, LEU208B, LEU216B, LEU216E, LEU224B, LEU224E, MET91B, MET91E, PRO217B, PRO217E, SER219E, SER230B, SER230E, VAL232B
• B-F: ALA154B, ALA169F, ALA171B, ALA171F, ALA175F, ALA192F, ALA197F, ALA210F, ALA220F, ALA221F, ALA227F, ALA233F, ALA236F, ALA76B, ARG118F, ARG131B, ARG132B, ARG144B, ARG144F, ARG147B, ARG147F, ARG153B, ARG153F, ARG162B, ARG177F, ARG204F, ARG207B, ARG207F, ARG231F, ARG79B, ARG89B, ASN176F, ASP116F, ASP139B, ASP156B, ASP167F, ASP206F, ASP223F, CYS115F, CYS130B, CYS202F, GLN194F, GLN200F, GLN201F, GLN212B, GLN212F, GLN213B, GLN213F, GLU110B, GLU168B, GLU168F, GLU218B, GLU218F, GLU225F, GLY134B, GLY140B, GLY141B, GLY150B, GLY150F, GLY161B, GLY173F, GLY215B, GLY215F, GLY83B, HIS151B, HIS151F, HIS78B, ILE138B, ILE149B, ILE149F, ILE158B, ILE172B, ILE172F, ILE229F, ILE97F, LEU113F, LEU117F, LEU137B, LEU145B, LEU145F, LEU148B, LEU148F, LEU159B, LEU170F, LEU174F, LEU191F, LEU195F, LEU198F, LEU203F, LEU208F, LEU211B, LEU211F, LEU216B, LEU216F, LEU222F, LEU224F, LEU92B, LYS94F, MET155B, MET157B, MET90B, MET91B, PHE129B, PHE226F, PHE69B, PRO136B, PRO146B, PRO146F, PRO199F, PRO217B, PRO217F, PRO82B, PRO84B, PRO95F, SER152B, SER205F, SER209F, SER219F, SER228F, SER230F, SER88B, THR142B, THR160B, THR80B, TRP114B, TRP114F, TRP133B, TRP214B, TRP214F, VAL128B, VAL135B, VAL143B, VAL164B, VAL232F, VAL50F, VAL77B, VAL96F
• C-D: ALA154C, ALA169D, ALA171C, ALA171D, ALA175D, ALA192D, ALA197D, ALA210D, ALA220D, ALA221D, ALA227D, ALA233D, ALA236D, ALA76C, ARG118D, ARG131C, ARG132C, ARG144C, ARG144D, ARG147C, ARG147D, ARG153C, ARG153D, ARG162C, ARG177D, ARG204D, ARG207D, ARG231D, ARG79C, ARG89C, ASN176D, ASP116D, ASP139C, ASP156C, ASP167D, ASP206D, ASP223D, CYS115D, CYS130C, CYS202D, GLN194D, GLN200D, GLN201D, GLN212C, GLN212D, GLN213C, GLN213D, GLU110C, GLU168C, GLU168D, GLU218D, GLU225D, GLY134C, GLY140C, GLY141C, GLY150C, GLY150D, GLY161C, GLY173D, GLY215C, GLY215D, GLY83C, HIS151C, HIS151D, HIS78C, ILE138C, ILE149C, ILE149D, ILE158C, ILE172C, ILE172D, ILE229D, ILE97D, LEU113D, LEU117D, LEU137C, LEU145C, LEU145D, LEU148C, LEU148D, LEU159C, LEU170D, LEU174D, LEU191D, LEU195D, LEU198D, LEU203D, LEU208D, LEU211C, LEU211D, LEU216C, LEU216D, LEU222D, LEU224D, LYS94D, MET155C, MET157C, MET90C, MET91C, MET91D, PHE129C, PHE226D, PHE69C, PRO136C, PRO146C, PRO146D, PRO199D, PRO217C, PRO217D, PRO82C, PRO84C, PRO95D, SER152C, SER205D, SER209D, SER219D, SER228D, SER230D, SER88C, THR142C, THR160C, THR80C, TRP114C, TRP114D, TRP133C, TRP214C, TRP214D, VAL128C, VAL135C, VAL143C, VAL164C, VAL232D, VAL50D, VAL77C, VAL96D
• C-E: ALA154E, ALA169C, ALA171C, ALA171E, ALA175C, ALA192C, ALA197C, ALA210C, ALA220C, ALA221C, ALA227C, ALA233C, ALA236C, ALA76E, ARG118C, ARG131E, ARG132E, ARG144C, ARG144E, ARG147C, ARG147E, ARG153C, ARG153E, ARG162E, ARG177C, ARG204C, ARG207C, ARG231C, ARG79E, ARG89E, ASN176C, ASP116C, ASP139E, ASP156E, ASP167C, ASP206C, ASP223C, CYS115C, CYS130E, CYS202C, GLN194C, GLN200C, GLN201C, GLN212C, GLN212E, GLN213C, GLN213E, GLU110E, GLU168C, GLU168E, GLU218C, GLU218E, GLU225C, GLY134E, GLY140E, GLY141E, GLY150C, GLY150E, GLY161E, GLY173C, GLY215C, GLY215E, GLY83E, HIS151C, HIS151E, HIS78E, ILE138E, ILE149C, ILE149E, ILE158E, ILE172C, ILE172E, ILE229C, ILE97C, LEU113C, LEU117C, LEU137E, LEU145C, LEU145E, LEU148C, LEU148E, LEU159E, LEU170C, LEU174C, LEU191C, LEU195C, LEU198C, LEU203C, LEU208C, LEU211C, LEU211E, LEU216C, LEU216E, LEU222C, LEU224C, LYS94C, MET155E, MET157E, MET90E, MET91E, PHE129E, PHE226C, PRO136E, PRO146C, PRO146E, PRO199C, PRO217C, PRO217E, PRO82E, PRO84E, PRO95C, SER152E, SER205C, SER209C, SER219C, SER228C, SER230C, SER88E, THR142E, THR160E, THR80E, TRP114C, TRP114E, TRP133E, TRP214C, TRP214E, VAL128E, VAL135E, VAL143E, VAL164E, VAL232C, VAL50C, VAL77E, VAL96C
• C-F: ALA210C, ALA210F, ALA227C, ALA227F, ALA32C, ALA32F, ALA33C, ALA33F, ALA40C, ALA40F, ALA76C, ALA76F, ARG204C, ARG204F, ARG207C, ARG207F, ARG231C, ARG231F, ARG44C, ARG44F, ARG79C, ARG79F, ARG89C, ARG89F, ASN75C, ASN75F, ASP206C, ASP206F, ASP43C, ASP43F, ASP45F, CYS202F, GLN201C, GLN201F, GLN212C, GLN212F, GLU225C, GLU225F, GLU235C, GLU46C, GLU46F, GLY215C, GLY215F, GLY29C, GLY29F, GLY81C, GLY81F, GLY83C, GLY83F, GLY86C, GLY86F, HIS78C, HIS78F, ILE138C, LEU203C, LEU203F, LEU208C, LEU208F, LEU211C, LEU211F, LEU216C, LEU224C, LEU224F, LEU92C, LEU92F, LYS94C, LYS94F, MET90C, MET90F, MET91C, MET91F, PRO217C, PRO217F, PRO82C, PRO82F, PRO84C, PRO84F, SER205C, SER205F, SER209C, SER209F, SER228C, SER228F, SER93C, SER93F, THR80C, THR80F, TYR36C, TYR36F, VAL232C, VAL232F, VAL77C, VAL77F
• D-E: ALA154D, ALA169E, ALA171D, ALA171E, ALA175E, ALA192E, ALA197E, ALA210E, ALA220E, ALA221E, ALA227E, ALA233E, ALA234E, ALA236E, ALA240E, ALA68D, ALA76D, ARG118E, ARG131D, ARG132D, ARG144D, ARG144E, ARG147D, ARG147E, ARG153D, ARG153E, ARG162D, ARG177E, ARG204E, ARG207E, ARG231E, ARG79D, ARG89D, ASN176E, ASP116E, ASP139D, ASP156D, ASP167E, ASP206E, ASP223E, ASP65D, CYS115E, CYS130D, CYS202E, GLN194E, GLN200E, GLN201E, GLN212D, GLN212E, GLN213D, GLN213E, GLU110D, GLU168D, GLU168E, GLU218E, GLU225E, GLU235E, GLU238E, GLY134D, GLY140D, GLY141D, GLY150D, GLY150E, GLY161D, GLY173E, GLY215D, GLY215E, GLY239E, GLY241E, GLY70D, GLY83D, HIS151D, HIS151E, HIS78D, ILE138D, ILE149D, ILE149E, ILE158D, ILE172D, ILE172E, ILE229E, ILE97E, LEU113E, LEU117E, LEU137D, LEU145D, LEU145E, LEU148D, LEU148E, LEU159D, LEU170E, LEU174E, LEU191E, LEU195E, LEU198E, LEU203E, LEU208E, LEU211D, LEU211E, LEU216D, LEU216E, LEU222E, LEU224E, LEU237E, LEU66D, LEU92D, LYS67D, LYS94E, MET155D, MET157D, MET90D, MET91D, PHE129D, PHE226E, PHE69D, PRO136D, PRO146D, PRO146E, PRO199E, PRO217D, PRO217E, PRO84D, PRO95E, SER152D, SER205E, SER209E, SER219E, SER228E, SER230E, SER88D, THR142D, THR160D, THR80D, TRP114D, TRP114E, TRP133D, TRP214D, TRP214E, VAL128D, VAL135D, VAL143D, VAL164D, VAL232E, VAL50E, VAL77D, VAL96E
• D-F: ALA220D, ALA220F, ALA221D, ALA221F, ALA227D, ALA227F, ALA233D, ALA233F, ALA234D, ALA234F, ALA236D, ALA236F, ALA240D, ALA240F, ARG231D, ARG231F, ARG242D, ARG44F, ASP223D, ASP223F, GLN201D, GLN201F, GLN212D, GLN212F, GLN213D, GLN213F, GLU218D, GLU225D, GLU225F, GLU235D, GLU235F, GLU238D, GLU238F, GLY215D, GLY215F, GLY239D, GLY239F, GLY241D, GLY241F, ILE229D, ILE229F, LEU208D, LEU208F, LEU216D, LEU216F, LEU222D, LEU222F, LEU224D, LEU224F, LEU237D, LEU237F, MET91D, MET91F, PHE226D, PHE226F, PRO217D, PRO217F, SER205D, SER205F, SER209F, SER219D, SER219F, SER228D, SER228F, SER230D, SER230F, TRP214D, TRP214F, VAL232D, VAL232F
• E-F: ALA220E, ALA220F, ALA221E, ALA221F, ASP223F, GLU218E, GLU218F, GLY215E, LEU216E, LEU216F, LEU222F, PRO217E, PRO217F, SER219E, SER219F