3Q1T

crystal structure of enoyl-coa hydratase from mycobacterium avium

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-F
  • Int. Res.: 128
  • Norm. En. per Res.: -3.8013
• Hub Node: A(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-C	-31.8655	-96.3636	-110.559	-238.7881	84	10	0	4687	11	50	58
A-D	0.0	0.0	-140.06	-140.06	61	1	3	5761	0	3	4
A-E	-27.5257	-26.6613	-349.871	-404.0581	123	10	12	15436	5	23	21
A-F	-68.7528	-26.6529	-391.156	-486.5617	128	14	14	16290	5	23	22
B-C	-38.8559	-28.8404	-381.946	-449.6423	131	17	14	16385	6	25	23
B-D	-39.8359	-27.9687	-373.222	-441.0265	125	11	13	15821	6	23	20
B-E	-27.7169	-72.7371	-150.073	-250.527	97	4	0	5475	11	50	67
B-F	0.0	0.0	-124.249	-124.249	58	2	3	5373	0	2	4
C-D	-38.1554	-29.4049	-399.938	-467.4983	133	17	14	16883	6	24	22
C-E	0.0	0.0	-132.683	-132.683	59	1	3	5551	0	4	4
D-F	-26.1333	-59.1277	-127.094	-212.3551	83	3	0	4643	11	49	62
E-F	-39.2164	-30.8979	-382.356	-452.4703	130	9	14	16081	7	23	22

Interface residues

• A-C: ALA218C, ARG224A, ARG224C, ARG231A, ARG231C, ARG45A, ARG45C, ARG56A, ARG56C, ARG61C, ARG91A, ARG91C, ARG93A, ARG93C, ARG96A, ARG96C, ARG99A, ARG99C, ASN104A, ASN104C, ASN107A, ASN107C, ASN227A, ASN227C, ASP100A, ASP100C, ASP109A, ASP109C, ASP13C, ASP49A, ASP49C, ASP55A, ASP55C, CYS108A, CYS108C, GLN216C, GLN220A, GLN220C, GLN89A, GLN89C, GLU238A, GLU238C, GLY234A, GLY234C, HIS103A, HIS103C, HIS217A, HIS217C, HIS228A, HIS228C, ILE106A, ILE106C, ILE159A, ILE92A, ILE92C, MET232A, MET232C, MET233A, MET233C, MET95A, MET95C, PHE14C, PHE237A, PHE237C, PRO235A, PRO235C, PRO52A, PRO52C, PRO58A, SER225A, SER225C, THR236A, THR236C, THR239A, THR239C, TRP221A, TRP221C, TRP229A, TRP229C, TYR230A, TYR88A, TYR88C, VAL241C, VAL53C
• A-D: ALA152A, ARG91A, ARG91D, ARG99A, ARG99D, ASP252A, ASP252D, GLN89A, GLN89D, GLU238A, GLU238D, GLU244A, GLU244D, GLY150A, GLY150D, GLY234A, GLY234D, GLY242A, GLY242D, GLY250A, GLY250D, ILE92A, ILE92D, LEU243A, LEU243D, LEU246A, LEU246D, MET232A, MET232D, MET233A, MET233D, MET95A, MET95D, PHE237A, PHE237D, PHE245A, PHE245D, PHE248A, PHE248D, PRO235A, PRO235D, PRO251A, PRO251D, SER240A, SER240D, SER247A, SER247D, SER249A, SER249D, THR236A, THR236D, THR239A, THR239D, TYR88A, TYR88D, VAL151A, VAL151D, VAL241A, VAL241D, VAL253A, VAL253D
• A-E: ALA131A, ALA152E, ALA153E, ALA157E, ALA158E, ALA168E, ALA170E, ALA185A, ALA204A, ALA208A, ALA215A, ALA218A, ARG187A, ARG187E, ARG224A, ARG231A, ASN227A, ASP109A, ASP132A, ASP144E, ASP155E, ASP252E, CYS108A, CYS160A, CYS160E, CYS177E, CYS194A, GLN216A, GLN220A, GLU178E, GLU183A, GLU184E, GLU186A, GLU238E, GLU244E, GLU255E, GLY150E, GLY154E, GLY166A, GLY166E, GLY189A, GLY214A, GLY242E, GLY250E, GLY256E, HIS146E, HIS156E, HIS217A, HIS228A, ILE106A, ILE133A, ILE159A, ILE159E, ILE188A, ILE188E, ILE207A, ILE219A, LEU129A, LEU130A, LEU149E, LEU163A, LEU163E, LEU164A, LEU164E, LEU174E, LEU175E, LEU190A, LEU193A, LEU211A, LEU226A, LEU243E, LEU246E, LYS148E, LYS169E, LYS171E, LYS210A, LYS223A, MET105A, MET167A, MET167E, MET232A, MET232E, MET233A, MET233E, PHE237E, PHE245E, PHE248E, PRO111A, PRO162A, PRO162E, PRO235E, PRO251E, SER134A, SER192A, SER225A, SER240E, SER247E, SER249E, THR110A, THR147E, THR176E, THR203A, THR222A, THR236E, THR239E, TRP161A, TRP161E, TRP221A, TRP229A, TRP229E, TYR172E, TYR173E, TYR230A, TYR230E, VAL112A, VAL113A, VAL135A, VAL151E, VAL165A, VAL165E, VAL191A, VAL241E, VAL253E
• A-F: ALA131F, ALA152A, ALA153A, ALA157A, ALA158A, ALA168A, ALA170A, ALA185F, ALA204F, ALA208F, ALA212F, ALA215F, ALA218F, ALA266A, ARG187A, ARG187F, ARG224F, ARG231F, ARG267A, ARG61F, ASN227F, ASP109F, ASP132F, ASP144A, ASP252A, CYS108F, CYS160A, CYS160F, CYS177A, CYS194F, GLN213F, GLN216F, GLN220F, GLU178A, GLU183F, GLU184A, GLU186F, GLU238A, GLU244A, GLU255A, GLY150A, GLY154A, GLY166A, GLY166F, GLY189F, GLY206F, GLY214F, GLY242A, GLY250A, GLY256A, HIS146A, HIS156A, HIS217F, HIS228F, ILE106F, ILE133F, ILE159A, ILE188A, ILE188F, ILE207F, ILE219F, LEU129F, LEU130F, LEU149A, LEU163A, LEU163F, LEU164A, LEU164F, LEU174A, LEU175A, LEU190F, LEU193F, LEU211F, LEU226F, LEU243A, LEU246A, LYS148A, LYS169A, LYS171A, LYS210F, LYS223F, MET105F, MET167A, MET167F, MET232A, MET232F, MET233A, MET233F, PHE237A, PHE245A, PHE248A, PHE268A, PRO111F, PRO162A, PRO162F, PRO235A, PRO251A, SER134F, SER192F, SER225F, SER240A, SER247A, SER249A, THR110F, THR147A, THR176A, THR203F, THR222F, THR236A, THR239A, TRP161A, TRP161F, TRP221F, TRP229A, TRP229F, TYR172A, TYR173A, TYR230A, TYR230F, VAL112F, VAL113F, VAL135F, VAL151A, VAL165A, VAL165F, VAL191F, VAL241A, VAL253A
• B-C: ALA131B, ALA152C, ALA153C, ALA157C, ALA158C, ALA168C, ALA170C, ALA185B, ALA204B, ALA208B, ALA212B, ALA215B, ALA218B, ALA266C, ARG187B, ARG187C, ARG224B, ARG231B, ARG267C, ARG61B, ASN227B, ASP109B, ASP132B, ASP144C, ASP155C, ASP252C, CYS108B, CYS160B, CYS160C, CYS177C, CYS194B, GLN213B, GLN216B, GLN220B, GLU178C, GLU183B, GLU184B, GLU184C, GLU186B, GLU238C, GLU244C, GLU255C, GLY150C, GLY154C, GLY166B, GLY166C, GLY189B, GLY206B, GLY214B, GLY242C, GLY250C, GLY256C, HIS146C, HIS156C, HIS217B, HIS228B, ILE106B, ILE133B, ILE159B, ILE159C, ILE188B, ILE188C, ILE207B, ILE219B, LEU129B, LEU130B, LEU149C, LEU163B, LEU163C, LEU164B, LEU164C, LEU174C, LEU175C, LEU190B, LEU193B, LEU211B, LEU226B, LEU243C, LEU246C, LYS148C, LYS169C, LYS171C, LYS210B, LYS223B, MET105B, MET167B, MET167C, MET232B, MET232C, MET233B, MET233C, PHE237C, PHE245C, PHE248C, PHE268C, PRO111B, PRO162B, PRO162C, PRO235C, PRO251C, SER134B, SER192B, SER225B, SER240C, SER247C, SER249C, THR110B, THR147C, THR176C, THR203B, THR222B, THR236C, THR239C, TRP161B, TRP161C, TRP221B, TRP229B, TRP229C, TYR172C, TYR173C, TYR230B, TYR230C, VAL112B, VAL113B, VAL135B, VAL151C, VAL165B, VAL165C, VAL191B, VAL241C, VAL253C
• B-D: ALA131D, ALA152B, ALA153B, ALA157B, ALA158B, ALA168B, ALA170B, ALA185D, ALA204D, ALA208D, ALA215D, ALA218D, ARG187B, ARG187D, ARG224D, ARG231D, ASN227D, ASP109D, ASP132D, ASP144B, ASP155B, ASP252B, CYS108D, CYS160B, CYS160D, CYS177B, CYS194D, GLN216D, GLN220D, GLU178B, GLU183D, GLU184B, GLU184D, GLU186D, GLU238B, GLU244B, GLU255B, GLY150B, GLY154B, GLY166B, GLY166D, GLY189D, GLY206D, GLY214D, GLY242B, GLY250B, GLY256B, HIS146B, HIS156B, HIS217D, HIS228D, ILE106D, ILE133D, ILE159B, ILE159D, ILE188B, ILE188D, ILE207D, ILE219D, LEU129D, LEU130D, LEU149B, LEU163B, LEU163D, LEU164B, LEU164D, LEU174B, LEU175B, LEU190D, LEU193D, LEU211D, LEU226D, LEU243B, LEU246B, LYS148B, LYS169B, LYS171B, LYS210D, LYS223D, MET105D, MET167B, MET167D, MET232B, MET232D, MET233B, MET233D, PHE237B, PHE245B, PHE248B, PRO111D, PRO162B, PRO162D, PRO235B, PRO251B, SER134D, SER192D, SER225D, SER240B, SER247B, SER249B, THR110D, THR147B, THR176B, THR203D, THR222D, THR236B, THR239B, TRP161B, TRP161D, TRP221D, TRP229B, TRP229D, TYR172B, TYR173B, TYR230B, TYR230D, VAL112D, VAL113D, VAL135D, VAL151B, VAL165B, VAL165D, VAL191D, VAL241B, VAL253B
• B-E: ALA218B, ALA218E, ARG224B, ARG224E, ARG231B, ARG231E, ARG45B, ARG45E, ARG56B, ARG56E, ARG61B, ARG91B, ARG91E, ARG93B, ARG93E, ARG96B, ARG96E, ARG99B, ARG99E, ASN104B, ASN104E, ASN107B, ASN107E, ASN227B, ASN227E, ASP100B, ASP100E, ASP109B, ASP109E, ASP49B, ASP49E, ASP55B, ASP55E, ASP57B, ASP57E, CYS108B, CYS108E, GLN216B, GLN216E, GLN220B, GLN220E, GLN89B, GLN89E, GLU238B, GLU238E, GLY234B, GLY234E, GLY90E, HIS103B, HIS103E, HIS217B, HIS217E, HIS228B, HIS228E, ILE106B, ILE106E, ILE159E, ILE54B, ILE54E, ILE92B, ILE92E, MET232B, MET232E, MET233B, MET233E, MET95B, MET95E, PHE237B, PHE237E, PRO235B, PRO235E, PRO52B, PRO52E, PRO58B, PRO58E, SER225B, SER225E, THR110B, THR110E, THR236B, THR236E, THR239B, THR239E, TRP221B, TRP221E, TRP229B, TRP229E, TRP51B, TRP51E, TYR230E, TYR88B, TYR88E, VAL102E, VAL241B, VAL241E, VAL53B, VAL53E
• B-F: ARG91B, ARG91F, ARG96F, ARG99B, ARG99F, ASP252B, ASP252F, GLN89B, GLN89F, GLU238B, GLU238F, GLU244B, GLU244F, GLY150F, GLY234B, GLY234F, GLY242B, GLY242F, GLY250B, GLY250F, ILE92B, ILE92F, LEU243B, LEU243F, LEU246B, LEU246F, MET232B, MET232F, MET233B, MET233F, MET95B, MET95F, PHE237B, PHE237F, PHE245B, PHE245F, PHE248B, PHE248F, PRO235B, PRO235F, PRO251B, PRO251F, SER240B, SER240F, SER247B, SER247F, SER249B, SER249F, THR236B, THR236F, THR239B, THR239F, TYR88B, TYR88F, VAL151F, VAL241B, VAL241F, VAL253F
• C-D: ALA131C, ALA152D, ALA153D, ALA157D, ALA158D, ALA168D, ALA170D, ALA185C, ALA204C, ALA208C, ALA212C, ALA215C, ALA218C, ALA266D, ARG187C, ARG187D, ARG224C, ARG231C, ARG267D, ARG61C, ASN227C, ASP109C, ASP132C, ASP144D, ASP155D, ASP24C, ASP252D, CYS108C, CYS160C, CYS160D, CYS177D, CYS194C, GLN213C, GLN216C, GLN220C, GLU178D, GLU183C, GLU184D, GLU186C, GLU238D, GLU244D, GLU255D, GLY150D, GLY154D, GLY166C, GLY166D, GLY189C, GLY209C, GLY214C, GLY242D, GLY250D, GLY256D, GLY25C, HIS146D, HIS156D, HIS217C, HIS228C, ILE106C, ILE133C, ILE159C, ILE159D, ILE188C, ILE188D, ILE207C, ILE219C, LEU129C, LEU130C, LEU149D, LEU163C, LEU163D, LEU164C, LEU164D, LEU174D, LEU175D, LEU190C, LEU193C, LEU211C, LEU226C, LEU243D, LEU246D, LYS148D, LYS169D, LYS171D, LYS210C, LYS223C, MET105C, MET167C, MET167D, MET232C, MET232D, MET233C, MET233D, PHE237D, PHE245D, PHE248D, PHE268D, PRO111C, PRO162C, PRO162D, PRO235D, PRO251D, SER134C, SER192C, SER225C, SER240D, SER247D, SER249D, THR110C, THR147D, THR176D, THR203C, THR222C, THR236D, THR239D, THR269D, TRP161C, TRP161D, TRP221C, TRP229C, TRP229D, TYR172D, TYR173D, TYR230C, TYR230D, VAL112C, VAL113C, VAL135C, VAL151D, VAL165C, VAL165D, VAL191C, VAL241D, VAL253D
• C-E: ARG91C, ARG91E, ARG96E, ARG99C, ARG99E, ASP252C, ASP252E, GLN89C, GLN89E, GLU238C, GLU238E, GLU244C, GLU244E, GLY150C, GLY234C, GLY234E, GLY242C, GLY242E, GLY250C, GLY250E, ILE92C, ILE92E, LEU243C, LEU243E, LEU246C, LEU246E, MET232C, MET232E, MET233C, MET233E, MET95C, MET95E, PHE237C, PHE237E, PHE245C, PHE245E, PHE248C, PHE248E, PRO235C, PRO235E, PRO251C, PRO251E, SER240C, SER240E, SER247C, SER247E, SER249C, SER249E, THR236C, THR236E, THR239C, THR239E, TYR88C, TYR88E, VAL151E, VAL241C, VAL241E, VAL253C, VAL253E
• D-F: ALA218F, ARG224D, ARG224F, ARG231D, ARG231F, ARG45D, ARG45F, ARG56D, ARG56F, ARG91D, ARG93D, ARG93F, ARG96D, ARG96F, ARG99D, ARG99F, ASN104D, ASN104F, ASN107D, ASN107F, ASN227D, ASN227F, ASP100D, ASP100F, ASP109D, ASP109F, ASP49D, ASP49F, ASP55D, ASP55F, ASP57D, CYS108D, CYS108F, GLN216F, GLN220D, GLN220F, GLN89D, GLN89F, GLU238D, GLU238F, GLY234D, GLY234F, HIS103D, HIS103F, HIS217D, HIS217F, HIS228D, HIS228F, ILE106D, ILE106F, ILE54D, ILE92D, ILE92F, MET232D, MET232F, MET233D, MET233F, MET95D, MET95F, PHE237D, PHE237F, PRO235D, PRO235F, PRO52D, PRO52F, PRO58D, SER225D, SER225F, THR110D, THR236D, THR236F, THR239D, THR239F, TRP221D, TRP221F, TRP229D, TRP229F, TRP51D, TYR88D, TYR88F, VAL241D, VAL241F, VAL53D
• E-F: ALA131E, ALA152F, ALA153F, ALA157F, ALA158F, ALA168F, ALA170F, ALA185E, ALA208E, ALA212E, ALA215E, ALA218E, ALA265F, ALA266F, ARG187E, ARG187F, ARG224E, ARG231E, ARG267F, ARG61E, ASN227E, ASP109E, ASP132E, ASP144F, ASP252F, CYS108E, CYS160E, CYS160F, CYS177F, CYS194E, GLN213E, GLN216E, GLN220E, GLU178F, GLU183E, GLU184E, GLU184F, GLU186E, GLU238F, GLU244F, GLU255F, GLY150F, GLY154F, GLY166E, GLY166F, GLY189E, GLY206E, GLY214E, GLY242F, GLY250F, GLY256F, HIS146F, HIS156F, HIS217E, HIS228E, ILE106E, ILE133E, ILE159E, ILE159F, ILE188E, ILE188F, ILE207E, ILE219E, LEU129E, LEU130E, LEU149F, LEU163E, LEU163F, LEU164E, LEU164F, LEU174F, LEU175F, LEU190E, LEU193E, LEU211E, LEU226E, LEU243F, LEU246F, LYS148F, LYS169F, LYS171F, LYS210E, LYS223E, MET105E, MET167E, MET167F, MET232E, MET232F, MET233E, MET233F, PHE237F, PHE245F, PHE248F, PHE268F, PRO111E, PRO162E, PRO162F, PRO235F, PRO251F, SER134E, SER192E, SER225E, SER240F, SER247F, SER249F, THR110E, THR147F, THR176F, THR203E, THR222E, THR236F, THR239F, TRP161E, TRP161F, TRP221E, TRP229E, TRP229F, TYR172F, TYR173F, TYR230E, TYR230F, VAL112E, VAL113E, VAL135E, VAL151F, VAL165E, VAL165F, VAL191E, VAL241F, VAL253F