3P5M

crystal structure of an enoyl-coa hydratase/isomerase from mycobacterium avium

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: C-E
  • Int. Res.: 48
  • Norm. En. per Res.: -3.6472
• 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	-24.3538	6.8764	-372.579	-390.0564	137	9	12	15453	0	23	21
A-C	-24.4054	-11.2496	-385.692	-421.3471	137	8	13	16040	0	21	19
A-D	-11.525	-51.4286	-93.4209	-156.3745	48	2	6	3723	4	14	6
B-C	-21.0743	0.8853	-381.685	-401.874	135	10	12	15857	0	22	18
B-F	-20.6668	-47.078	-91.9829	-159.7277	50	2	6	3689	4	14	5
C-E	-24.5905	-56.7841	-93.6916	-175.0662	48	3	6	3701	4	14	5
D-E	-23.8264	11.6948	-384.825	-396.9566	137	7	12	15954	0	22	19
D-F	-18.1424	-1.3903	-378.244	-397.7767	139	5	13	15628	0	21	18
E-F	-27.6165	-12.9979	-389.208	-429.8224	137	9	12	16061	0	22	19

Interface residues

• A-B: ALA107B, ALA109B, ALA11B, ALA136A, ALA138A, ALA138B, ALA147A, ALA153A, ALA156A, ALA164B, ALA197B, ALA204B, ALA206B, ALA207B, ALA208B, ALA211A, ALA211B, ALA218A, ALA221A, ALA226A, ALA231A, ARG127A, ARG146A, ARG148A, ARG148B, ARG151A, ARG188B, ARG203B, ARG249A, ARG48B, ASN247A, ASP111B, ASP133A, ASP232A, CYS110B, GLN217A, GLN224A, GLU157A, GLU166A, GLU166B, GLU212A, GLU212B, GLU220A, GLU222A, GLU229A, GLU235A, GLU45B, GLY129A, GLY135A, GLY145A, GLY145B, GLY168B, GLY192B, GLY193B, GLY199B, GLY223A, GLY236A, GLY250A, HIS172B, HIS251A, ILE144A, ILE144B, ILE170B, ILE173B, ILE219A, ILE84B, ILE92B, LEU106B, LEU108B, LEU112B, LEU123A, LEU130A, LEU139A, LEU139B, LEU140A, LEU140B, LEU142A, LEU142B, LEU143A, LEU143B, LEU196B, LEU205B, LEU210B, LEU213A, LEU213B, LEU225A, LEU227A, LEU87B, LYS202B, LYS89B, MET131A, MET152A, MET154A, MET169B, PHE125A, PHE165B, PHE198B, PHE233A, PHE248A, PRO132A, PRO141A, PRO141B, PRO194B, PRO215A, PRO246A, PRO90B, SER105B, SER137A, SER150A, SER171B, SER189B, SER191B, THR126A, THR149A, THR155A, THR163A, THR163B, THR195B, THR201B, THR209A, THR209B, THR230A, THR245A, THR85B, TRP167A, TRP167B, TRP200B, VAL113B, VAL114B, VAL128A, VAL182B, VAL186B, VAL190B, VAL216A, VAL47B, VAL81B, VAL91B
• A-C: ALA107A, ALA109A, ALA115A, ALA11A, ALA136C, ALA138A, ALA138C, ALA147C, ALA153C, ALA156C, ALA164A, ALA197A, ALA204A, ALA206A, ALA207A, ALA208A, ALA211A, ALA211C, ALA218C, ALA221C, ALA226C, ALA231C, ARG127C, ARG146C, ARG148A, ARG148C, ARG151C, ARG203A, ARG249C, ARG48A, ASN247C, ASP111A, ASP133C, ASP232C, CYS110A, GLN217C, GLN224C, GLU157C, GLU166A, GLU166C, GLU212A, GLU212C, GLU220C, GLU222C, GLU229C, GLU235C, GLU45A, GLY129C, GLY135C, GLY145A, GLY145C, GLY168A, GLY192A, GLY193A, GLY199A, GLY223C, GLY236C, GLY250C, HIS172A, HIS251C, ILE144A, ILE144C, ILE170A, ILE173A, ILE219C, ILE84A, ILE92A, LEU108A, LEU112A, LEU123C, LEU130C, LEU139A, LEU139C, LEU140A, LEU140C, LEU142A, LEU142C, LEU143A, LEU143C, LEU196A, LEU205A, LEU210A, LEU213A, LEU213C, LEU225C, LEU227C, LEU87A, LYS202A, LYS89A, MET131C, MET152C, MET154C, MET169A, PHE125C, PHE165A, PHE198A, PHE233C, PHE248C, PRO132C, PRO141A, PRO141C, PRO194A, PRO215C, PRO246C, PRO88A, PRO90A, SER105A, SER137C, SER150C, SER171A, SER189A, SER191A, SER46A, THR126C, THR149C, THR155C, THR163A, THR163C, THR195A, THR201A, THR209A, THR209C, THR230C, THR85A, TRP167A, TRP167C, TRP200A, VAL113A, VAL114A, VAL128C, VAL182A, VAL186A, VAL190A, VAL216C, VAL47A, VAL81A, VAL91A
• A-D: ALA116A, ALA116D, ALA118A, ALA118D, ALA161A, ALA161D, ALA162A, ALA162D, ALA176A, ALA176D, ALA98A, ALA98D, ARG57A, ARG57D, ASP177A, ASP177D, GLN122A, GLN122D, GLU178A, GLU178D, GLY97A, GLY97D, HIS96A, ILE159A, ILE159D, ILE173A, ILE173D, LYS158A, LYS158D, PHE121A, PHE121D, PRO117A, PRO117D, SER119A, SER119D, SER160A, SER160D, SER175A, SER175D, SER181D, THR163A, THR163D, THR174A, THR174D, TYR120A, TYR120D, TYR179A, TYR179D
• B-C: ALA107C, ALA109C, ALA11C, ALA136B, ALA138B, ALA138C, ALA147B, ALA153B, ALA156B, ALA164C, ALA197C, ALA204C, ALA206C, ALA207C, ALA208C, ALA211B, ALA211C, ALA218B, ALA221B, ALA226B, ALA231B, ALA49C, ARG127B, ARG146B, ARG148B, ARG148C, ARG151B, ARG203C, ARG249B, ARG48C, ASN247B, ASP111C, ASP133B, ASP232B, CYS110C, GLN217B, GLN224B, GLU157B, GLU166B, GLU166C, GLU212B, GLU212C, GLU220B, GLU222B, GLU229B, GLU235B, GLU45C, GLY129B, GLY135B, GLY145B, GLY145C, GLY168C, GLY192C, GLY193C, GLY199C, GLY223B, GLY236B, GLY250B, HIS172C, HIS251B, ILE144B, ILE144C, ILE170C, ILE173C, ILE219B, ILE84C, ILE92C, LEU108C, LEU112C, LEU123B, LEU130B, LEU139B, LEU139C, LEU140B, LEU140C, LEU142B, LEU142C, LEU143B, LEU143C, LEU196C, LEU205C, LEU210C, LEU213B, LEU213C, LEU225B, LEU227B, LYS202C, LYS89C, MET131B, MET152B, MET154B, MET169C, PHE125B, PHE165C, PHE198C, PHE233B, PHE248B, PRO132B, PRO141B, PRO141C, PRO194C, PRO215B, PRO246B, PRO90C, SER105C, SER137B, SER150B, SER171C, SER189C, SER191C, SER46C, THR126B, THR149B, THR155B, THR163B, THR163C, THR195C, THR201C, THR209B, THR209C, THR230B, THR85C, TRP167B, TRP167C, TRP200C, VAL113C, VAL114C, VAL128B, VAL182C, VAL186C, VAL190C, VAL216B, VAL47C, VAL81C, VAL91C
• B-F: ALA116B, ALA116F, ALA118B, ALA118F, ALA161B, ALA161F, ALA162B, ALA162F, ALA176B, ALA176F, ALA98B, ALA98F, ARG57B, ARG57F, ASP177B, ASP177F, GLN122B, GLN122F, GLU166B, GLU166F, GLU178B, GLU178F, GLY97B, GLY97F, ILE159B, ILE159F, ILE173B, ILE173F, LYS158B, LYS158F, PHE121B, PHE121F, PRO117B, PRO117F, SER119B, SER119F, SER160B, SER160F, SER175B, SER175F, SER181B, SER181F, THR163B, THR163F, THR174B, THR174F, TYR120B, TYR120F, TYR179B, TYR179F
• C-E: ALA116C, ALA116E, ALA118C, ALA118E, ALA161C, ALA161E, ALA162C, ALA162E, ALA176C, ALA176E, ALA98C, ALA98E, ARG57C, ARG57E, ASP177C, ASP177E, GLN122C, GLN122E, GLU166C, GLU178C, GLU178E, GLY97C, GLY97E, ILE159C, ILE159E, ILE173C, ILE173E, LYS158C, LYS158E, PHE121C, PHE121E, PRO117C, PRO117E, SER119C, SER119E, SER160C, SER160E, SER175C, SER175E, SER181C, THR163C, THR163E, THR174C, THR174E, TYR120C, TYR120E, TYR179C, TYR179E
• D-E: ALA107E, ALA109E, ALA11E, ALA136D, ALA138D, ALA138E, ALA147D, ALA153D, ALA156D, ALA162E, ALA164E, ALA197E, ALA204E, ALA206E, ALA207E, ALA208E, ALA211D, ALA211E, ALA218D, ALA221D, ALA226D, ALA231D, ARG127D, ARG146D, ARG148D, ARG148E, ARG151D, ARG203E, ARG249D, ARG48E, ASN247D, ASP111E, ASP133D, ASP232D, CYS110E, GLN217D, GLN224D, GLU157D, GLU166D, GLU166E, GLU212D, GLU212E, GLU220D, GLU222D, GLU229D, GLU235D, GLU45E, GLY129D, GLY135D, GLY145D, GLY145E, GLY168E, GLY192E, GLY193E, GLY199E, GLY223D, GLY236D, GLY250D, HIS172E, HIS251D, ILE144D, ILE144E, ILE170E, ILE173E, ILE219D, ILE84E, ILE92E, LEU106E, LEU108E, LEU112E, LEU123D, LEU130D, LEU139D, LEU139E, LEU140D, LEU140E, LEU142D, LEU142E, LEU143D, LEU143E, LEU196E, LEU205E, LEU210E, LEU213D, LEU213E, LEU225D, LEU227D, LEU87E, LYS202E, LYS89E, MET131D, MET152D, MET154D, MET169E, PHE125D, PHE165E, PHE198E, PHE233D, PHE248D, PRO132D, PRO141D, PRO141E, PRO194E, PRO215D, PRO246D, PRO88E, PRO90E, SER105E, SER137D, SER150D, SER171E, SER189E, SER191E, THR126D, THR149D, THR155D, THR163D, THR163E, THR174E, THR195E, THR201E, THR209E, THR230D, THR85E, TRP167D, TRP167E, TRP200E, VAL113E, VAL114E, VAL128D, VAL182E, VAL186E, VAL190E, VAL216D, VAL47E, VAL81E, VAL91E
• D-F: ALA107D, ALA109D, ALA11D, ALA136D, ALA136F, ALA138D, ALA138F, ALA147F, ALA153F, ALA156F, ALA162D, ALA164D, ALA197D, ALA204D, ALA206D, ALA207D, ALA208D, ALA211D, ALA211F, ALA218F, ALA221F, ALA226F, ALA231F, ARG127F, ARG146F, ARG148D, ARG148F, ARG151F, ARG188D, ARG203D, ARG249F, ARG48D, ASN247F, ASP111D, ASP133F, ASP232F, CYS110D, GLN217F, GLN224F, GLU157F, GLU166D, GLU166F, GLU212D, GLU212F, GLU220F, GLU222F, GLU229F, GLU235F, GLU45D, GLY129F, GLY135F, GLY145D, GLY145F, GLY168D, GLY192D, GLY193D, GLY199D, GLY223F, GLY236F, GLY250F, HIS172D, HIS251F, ILE144D, ILE144F, ILE170D, ILE173D, ILE219F, ILE84D, ILE92D, LEU108D, LEU112D, LEU123F, LEU130F, LEU139D, LEU139F, LEU140D, LEU140F, LEU142D, LEU142F, LEU143D, LEU196D, LEU205D, LEU210D, LEU213D, LEU213F, LEU225F, LEU227F, LEU87D, LYS202D, LYS89D, MET131F, MET152F, MET154F, MET169D, PHE125F, PHE165D, PHE198D, PHE233F, PHE248F, PRO132F, PRO141D, PRO141F, PRO194D, PRO215F, PRO246F, PRO90D, SER105D, SER137F, SER150F, SER171D, SER189D, SER191D, SER46D, THR126F, THR149F, THR155F, THR163D, THR163F, THR174D, THR195D, THR201D, THR209D, THR209F, THR230F, THR245F, THR85D, TRP167D, TRP167F, TRP200D, VAL113D, VAL114D, VAL128F, VAL182D, VAL186D, VAL190D, VAL216F, VAL47D, VAL81D, VAL91D
• E-F: ALA107F, ALA109F, ALA11F, ALA136E, ALA136F, ALA138E, ALA138F, ALA147E, ALA153E, ALA156E, ALA162F, ALA164F, ALA197F, ALA204F, ALA206F, ALA207F, ALA208F, ALA211E, ALA211F, ALA218E, ALA221E, ALA226E, ALA231E, ARG127E, ARG146E, ARG148E, ARG148F, ARG151E, ARG203F, ARG249E, ARG48F, ASN247E, ASP111F, ASP133E, ASP232E, CYS110F, GLN217E, GLN224E, GLU157E, GLU166E, GLU166F, GLU212E, GLU212F, GLU220E, GLU222E, GLU229E, GLU235E, GLU45F, GLY129E, GLY135E, GLY145E, GLY145F, GLY168F, GLY192F, GLY193F, GLY199F, GLY223E, GLY236E, GLY250E, HIS172F, HIS251E, ILE144E, ILE144F, ILE170F, ILE173F, ILE219E, ILE84F, ILE92F, LEU108F, LEU112F, LEU123E, LEU130E, LEU139E, LEU139F, LEU140E, LEU140F, LEU142E, LEU142F, LEU143E, LEU143F, LEU196F, LEU205F, LEU210F, LEU213E, LEU213F, LEU225E, LEU227E, LYS202F, LYS89F, MET131E, MET152E, MET154E, MET169F, PHE125E, PHE165F, PHE198F, PHE233E, PHE248E, PRO132E, PRO141E, PRO141F, PRO194F, PRO215E, PRO246E, PRO90F, SER105F, SER137E, SER150E, SER171F, SER189F, SER191F, SER46F, THR126E, THR149E, THR155E, THR163E, THR163F, THR174F, THR195F, THR201F, THR209E, THR209F, THR230E, THR85F, TRP167E, TRP167F, TRP200F, VAL113F, VAL114F, VAL128E, VAL182F, VAL186F, VAL190F, VAL216E, VAL47F, VAL81F, VAL91F