1MJ3

crystal structure analysis of rat enoyl-coa hydratase in complex with hexadienoyl-coa

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 176
  • Norm. En. per Res.: -4.4115
• 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	-108.7835	-36.0027	-629.956	-774.7422	177	39	21	25457	4	40	36
A-C	-102.3224	-32.5323	-614.765	-749.6196	177	12	21	24492	4	40	35
A-D	-4.2874	-15.3526	-73.2308	-92.8708	49	2	2	3992	4	22	34
A-E	0.0	0.0	-7.3262	-7.3262	18	0	0	617	0	2	1
A-F	0.0	-2.5331	-117.192	-119.7251	80	6	5	4848	0	11	16
B-C	-105.2897	-35.09	-617.128	-757.5077	179	16	21	24812	3	39	36
B-D	0.0	0.0	-7.1791	-7.1791	16	0	0	651	0	2	1
B-E	0.0	-5.2764	-127.907	-133.1834	83	7	5	5219	0	11	19
B-F	0.0	-8.0955	-78.4382	-86.5337	53	0	2	4200	3	22	34
C-D	0.0	-3.1556	-118.568	-121.7236	76	5	4	4823	0	11	15
C-E	0.0	-12.1284	-81.0086	-93.137	52	6	2	4249	4	22	33
C-F	0.0	0.0	-7.573	-7.573	16	0	0	678	0	2	1
D-E	-84.2331	-30.0301	-603.653	-717.9162	176	18	21	24376	3	41	38
D-F	-107.9974	-29.2961	-623.474	-760.7676	179	18	21	24871	4	40	36
E-F	-126.1135	-37.0288	-613.28	-776.4224	176	45	21	25366	4	41	36

Interface residues

• A-B: ALA132B, ALA146B, ALA173A, ALA182A, ALA182B, ALA188A, ALA203B, ALA206A, ALA206B, ALA226B, ALA230B, ALA238B, ALA240B, ALA246A, ALA246B, ALA247A, ALA247B, ALA268B, ALA278B, ALA285B, ALA57A, ALA60A, ALA84B, ALA96A, ALA98A, ARG106A, ARG178A, ARG178B, ARG181A, ARG181B, ARG197A, ARG272B, ARG273B, ARG283B, ASN105A, ASN231B, ASN232B, ASN245A, ASN245B, ASN256B, ASP110A, ASP121A, ASP150B, ASP196A, ASP202A, ASP202B, ASP270B, ASP271B, ASP99A, CYS111A, CYS149B, CYS225B, GLN104A, GLN109A, GLN162A, GLN177A, GLN201B, GLN205A, GLN205B, GLN224B, GLU102A, GLU144A, GLU144B, GLU164A, GLU190A, GLU227B, GLU242B, GLU249A, GLU249B, GLU254B, GLU259B, GLU274B, GLU281B, GLY114A, GLY168A, GLY172A, GLY174A, GLY175A, GLY184A, GLY195A, GLY207B, GLY255B, GLY275B, GLY83B, HIS119A, ILE100A, ILE131B, ILE151B, ILE152B, ILE165A, ILE170A, ILE198A, ILE212B, ILE229B, ILE235B, ILE236B, LEU117A, LEU145B, LEU166A, LEU167A, LEU179A, LEU187A, LEU193A, LEU208B, LEU252A, LEU252B, LEU258B, LEU262B, LEU58A, LYS101A, LYS127B, LYS128B, LYS185A, LYS185B, LYS204B, LYS211B, LYS228B, LYS234B, LYS241B, LYS257B, LYS260B, LYS261B, LYS282B, MET103A, MET147A, MET147B, MET148A, MET148B, MET189A, MET191A, MET239B, MET250A, MET250B, MET276B, PHE108A, PHE213B, PHE248A, PHE248B, PHE263B, PHE267B, PHE279B, PHE287B, PRO129B, PRO163A, PRO171A, SER113A, SER118A, SER186A, SER210B, SER233B, SER243B, SER265B, SER277B, THR107A, THR124A, THR124B, THR169A, THR176A, THR180A, THR194A, THR251A, THR251B, THR253B, THR266B, THR269B, TRP120A, TYR112A, TYR153B, TYR264B, VAL130B, VAL183A, VAL183B, VAL192A, VAL209B, VAL237B, VAL244B, VAL280B
• A-C: ALA132A, ALA146A, ALA173C, ALA182A, ALA182C, ALA188C, ALA203A, ALA206A, ALA206C, ALA226A, ALA230A, ALA238A, ALA240A, ALA246A, ALA246C, ALA247A, ALA247C, ALA268A, ALA278A, ALA285A, ALA57C, ALA60C, ALA84A, ALA96C, ALA98C, ARG106C, ARG178A, ARG178C, ARG181A, ARG181C, ARG197C, ARG272A, ARG273A, ARG283A, ASN105C, ASN231A, ASN232A, ASN245A, ASN245C, ASN256A, ASP110C, ASP121C, ASP150A, ASP196C, ASP202A, ASP202C, ASP270A, ASP271A, ASP99C, CYS111C, CYS149A, CYS225A, GLN104C, GLN109C, GLN162C, GLN177C, GLN201A, GLN205A, GLN205C, GLN224A, GLU102C, GLU144A, GLU144C, GLU164C, GLU190C, GLU227A, GLU242A, GLU249A, GLU249C, GLU254A, GLU259A, GLU274A, GLU281A, GLY114C, GLY168C, GLY172C, GLY174C, GLY175C, GLY184C, GLY195C, GLY207A, GLY255A, GLY275A, GLY83A, HIS119C, ILE100C, ILE131A, ILE151A, ILE152A, ILE165C, ILE170C, ILE198C, ILE212A, ILE229A, ILE235A, ILE236A, LEU117C, LEU145A, LEU166C, LEU167C, LEU179C, LEU187C, LEU193C, LEU208A, LEU252A, LEU252C, LEU258A, LEU262A, LEU58C, LYS101C, LYS127A, LYS128A, LYS185A, LYS185C, LYS204A, LYS211A, LYS228A, LYS234A, LYS241A, LYS257A, LYS260A, LYS261A, LYS282A, MET103C, MET147A, MET147C, MET148A, MET148C, MET189C, MET191C, MET239A, MET250A, MET250C, MET276A, PHE108C, PHE213A, PHE248A, PHE248C, PHE263A, PHE267A, PHE279A, PHE287A, PRO129A, PRO163C, PRO171C, SER113C, SER118C, SER186C, SER210A, SER233A, SER243A, SER265A, SER277A, THR107C, THR124A, THR124C, THR169C, THR176C, THR180C, THR194C, THR251A, THR251C, THR253A, THR266A, THR269A, TRP120C, TYR112C, TYR153A, TYR264A, VAL130A, VAL183A, VAL183C, VAL192C, VAL209A, VAL237A, VAL244A, VAL280A
• A-D: ALA238A, ALA238D, ALA246A, ALA246D, ALA268A, ALA268D, ASN245A, ASN245D, GLU242A, GLU242D, GLU249A, GLU249D, GLU254A, GLU254D, GLU259A, GLU259D, GLY255A, GLY255D, ILE235D, LEU258A, LEU258D, LEU262A, LEU262D, LYS127A, LYS127D, LYS257A, LYS257D, LYS261A, LYS261D, MET239A, MET239D, MET250A, MET250D, PHE248A, PHE248D, PHE267A, PHE267D, SER243A, SER243D, SER265A, SER265D, THR251A, THR251D, THR253A, THR253D, THR269A, THR269D, TYR264A, TYR264D
• A-E: GLU254A, GLU254E, ILE170A, ILE170E, LEU252A, LEU252E, LYS257A, LYS257E, MET250A, MET250E, PHE108A, PHE108E, THR251A, THR251E, THR253A, THR253E, TYR112A, TYR112E
• A-F: ALA238A, ALA238F, ALA240A, ALA240F, ALA268A, ALA268F, ARG125A, ARG125F, ARG272A, ARG272F, ARG273A, ARG273F, ASP110A, ASP110F, ASP121A, ASP270A, ASP270F, ASP271A, ASP271F, ASP289A, ASP289F, CYS111A, CYS111F, GLN109A, GLN109F, GLU242A, GLU242F, GLU74F, GLU77A, GLU77F, GLU78A, GLY114A, GLY114F, HIS119A, HIS119F, HIS122A, HIS122F, HIS290A, HIS290F, ILE235A, ILE235F, ILE236A, ILE236F, LEU258A, LEU258F, LEU262A, LEU262F, LYS127A, LYS127F, LYS128F, LYS234A, LYS234F, LYS241F, LYS261A, LYS261F, MET239A, MET239F, PHE108A, PHE108F, PHE267A, PHE267F, SER113A, SER113F, SER118A, SER118F, SER243A, SER243F, SER265A, SER265F, THR107A, THR266A, THR266F, THR269A, THR269F, TYR112A, TYR112F, TYR264A, TYR264F, VAL237A, VAL237F
• B-C: ALA132C, ALA146C, ALA173B, ALA182B, ALA182C, ALA188B, ALA203C, ALA206B, ALA206C, ALA226C, ALA230C, ALA238C, ALA240C, ALA246B, ALA246C, ALA247B, ALA247C, ALA268C, ALA278C, ALA285C, ALA57B, ALA60B, ALA84C, ALA96B, ALA98B, ARG106B, ARG178B, ARG178C, ARG181B, ARG181C, ARG197B, ARG272C, ARG273C, ARG283C, ASN105B, ASN231C, ASN232C, ASN245B, ASN245C, ASN256C, ASP110B, ASP121B, ASP150C, ASP196B, ASP202B, ASP202C, ASP270C, ASP271C, ASP99B, CYS111B, CYS149C, CYS225C, GLN104B, GLN109B, GLN162B, GLN177B, GLN201C, GLN205B, GLN205C, GLN224C, GLU102B, GLU144B, GLU144C, GLU164B, GLU190B, GLU227C, GLU242C, GLU249B, GLU249C, GLU254C, GLU259C, GLU274C, GLU281C, GLY114B, GLY168B, GLY172B, GLY174B, GLY175B, GLY184B, GLY195B, GLY207C, GLY255C, GLY275C, GLY83C, HIS119B, ILE100B, ILE123C, ILE131C, ILE151C, ILE152C, ILE165B, ILE170B, ILE198B, ILE212C, ILE229C, ILE235C, ILE236C, LEU117B, LEU145C, LEU166B, LEU167B, LEU179B, LEU187B, LEU193B, LEU208C, LEU252B, LEU252C, LEU258C, LEU262C, LEU58B, LYS101B, LYS127C, LYS128C, LYS185B, LYS185C, LYS204C, LYS211C, LYS228C, LYS234C, LYS241C, LYS257C, LYS260C, LYS261C, LYS282C, MET103B, MET147B, MET147C, MET148B, MET148C, MET189B, MET191B, MET239C, MET250B, MET250C, MET276C, PHE108B, PHE213C, PHE248B, PHE248C, PHE263C, PHE267C, PHE279C, PHE287C, PRO129C, PRO163B, PRO171B, SER113B, SER118B, SER186B, SER199B, SER210C, SER233C, SER243C, SER265C, SER277C, THR107B, THR124B, THR124C, THR169B, THR176B, THR180B, THR194B, THR251B, THR251C, THR253C, THR266C, THR269C, TRP120B, TYR112B, TYR153C, TYR264C, VAL130C, VAL183B, VAL183C, VAL192B, VAL209C, VAL237C, VAL244C, VAL280C
• B-D: GLU254B, GLU254D, ILE170B, LEU252B, LEU252D, LYS257B, LYS257D, MET250B, MET250D, PHE108B, PHE108D, THR251B, THR251D, THR253B, THR253D, TYR112D
• B-E: ALA238B, ALA238E, ALA240B, ALA240E, ALA268B, ALA268E, ARG125B, ARG125E, ARG272B, ARG272E, ARG273B, ARG273E, ASP110B, ASP110E, ASP121B, ASP270B, ASP270E, ASP271B, ASP271E, ASP289B, ASP289E, CYS111B, CYS111E, GLN109B, GLN109E, GLU242B, GLU242E, GLU74B, GLU77B, GLU77E, GLU78B, GLU78E, GLY114B, GLY114E, HIS119B, HIS119E, HIS122B, HIS122E, HIS290B, HIS290E, ILE235B, ILE235E, ILE236B, ILE236E, LEU258B, LEU258E, LEU262B, LEU262E, LYS127B, LYS127E, LYS128B, LYS128E, LYS234B, LYS234E, LYS261B, LYS261E, LYS288E, MET239B, MET239E, PHE108B, PHE108E, PHE267B, PHE267E, SER113B, SER113E, SER118B, SER118E, SER243B, SER243E, SER265B, SER265E, THR107B, THR107E, THR266B, THR266E, THR269B, THR269E, TYR112B, TYR112E, TYR264B, TYR264E, VAL237B, VAL237E
• B-F: ALA238B, ALA238F, ALA246B, ALA246F, ALA268B, ALA268F, ARG273F, ASN245B, ASN245F, GLU242B, GLU242F, GLU249B, GLU249F, GLU254B, GLU254F, GLU259B, GLU259F, GLY255B, GLY255F, ILE235B, ILE235F, LEU258B, LEU258F, LEU262B, LEU262F, LYS127B, LYS127F, LYS257B, LYS257F, LYS260B, LYS260F, LYS261B, LYS261F, MET239B, MET239F, MET250B, MET250F, PHE248B, PHE248F, PHE267B, PHE267F, SER243B, SER243F, SER265B, SER265F, THR251B, THR251F, THR253B, THR253F, THR269B, THR269F, TYR264B, TYR264F
• C-D: ALA238C, ALA238D, ALA240C, ALA240D, ALA268C, ALA268D, ARG125C, ARG125D, ARG272C, ARG272D, ARG273C, ARG273D, ASP110C, ASP110D, ASP270C, ASP270D, ASP271C, ASP271D, ASP289C, ASP289D, CYS111C, CYS111D, GLN109C, GLN109D, GLU242C, GLU242D, GLU77D, GLY114C, GLY114D, HIS119C, HIS119D, HIS122C, HIS290C, HIS290D, ILE235C, ILE235D, ILE236C, ILE236D, LEU258C, LEU258D, LEU262C, LEU262D, LYS127C, LYS127D, LYS234C, LYS234D, LYS241C, LYS241D, LYS261C, LYS261D, MET239C, MET239D, PHE108C, PHE108D, PHE267C, PHE267D, SER113C, SER113D, SER118C, SER118D, SER243C, SER243D, SER265C, SER265D, THR107C, THR107D, THR266C, THR266D, THR269C, THR269D, TYR112C, TYR112D, TYR264C, TYR264D, VAL237C, VAL237D
• C-E: ALA238C, ALA238E, ALA246C, ALA246E, ALA268C, ALA268E, ASN245C, ASN245E, GLU242C, GLU242E, GLU249C, GLU249E, GLU254C, GLU254E, GLU259C, GLU259E, GLY255C, GLY255E, ILE235C, ILE235E, LEU258C, LEU258E, LEU262C, LEU262E, LYS127C, LYS127E, LYS257C, LYS257E, LYS260C, LYS261C, LYS261E, MET239C, MET239E, MET250C, MET250E, PHE248C, PHE248E, PHE267C, PHE267E, SER243C, SER243E, SER265C, SER265E, THR251C, THR251E, THR253C, THR253E, THR266C, THR269C, THR269E, TYR264C, TYR264E
• C-F: GLU254C, GLU254F, ILE170F, LEU252C, LEU252F, LYS257C, LYS257F, MET250C, MET250F, PHE108C, PHE108F, THR251C, THR251F, THR253C, THR253F, TYR112C
• D-E: ALA132E, ALA146E, ALA154E, ALA173D, ALA182D, ALA182E, ALA188D, ALA203E, ALA206D, ALA206E, ALA226E, ALA230E, ALA238E, ALA240E, ALA246D, ALA246E, ALA247D, ALA247E, ALA268E, ALA278E, ALA285E, ALA60D, ALA84E, ALA96D, ALA98D, ARG106D, ARG178D, ARG178E, ARG181D, ARG181E, ARG197D, ARG272E, ARG273E, ARG283E, ASN105D, ASN231E, ASN232E, ASN245D, ASN245E, ASN256E, ASP110D, ASP121D, ASP150E, ASP196D, ASP202D, ASP202E, ASP270E, ASP271E, ASP99D, CYS111D, CYS149E, CYS225E, GLN104D, GLN109D, GLN162D, GLN177D, GLN201E, GLN205D, GLN205E, GLN224E, GLU102D, GLU144D, GLU144E, GLU164D, GLU190D, GLU227E, GLU242E, GLU249D, GLU249E, GLU254E, GLU259E, GLU274E, GLU281E, GLY114D, GLY168D, GLY172D, GLY174D, GLY175D, GLY184D, GLY195D, GLY207E, GLY255E, GLY275E, GLY83E, GLY97D, HIS119D, ILE100D, ILE131E, ILE151E, ILE152E, ILE165D, ILE170D, ILE198D, ILE229E, ILE235E, ILE236E, LEU117D, LEU145E, LEU166D, LEU167D, LEU179D, LEU187D, LEU193D, LEU208E, LEU252D, LEU252E, LEU258E, LEU262E, LYS101D, LYS127E, LYS128E, LYS185D, LYS185E, LYS204E, LYS211E, LYS228E, LYS234E, LYS241E, LYS257E, LYS260E, LYS261E, LYS282E, MET103D, MET147D, MET147E, MET148D, MET148E, MET189D, MET191D, MET239E, MET250D, MET250E, MET276E, PHE108D, PHE213E, PHE248D, PHE248E, PHE263E, PHE267E, PHE279E, PHE287E, PRO129E, PRO163D, PRO171D, SER113D, SER118D, SER186D, SER210E, SER233E, SER243E, SER265E, SER277E, THR107D, THR124D, THR124E, THR169D, THR176D, THR180D, THR194D, THR251D, THR251E, THR253E, THR266E, THR269E, TRP120D, TYR112D, TYR153E, TYR264E, VAL130E, VAL183D, VAL183E, VAL192D, VAL209E, VAL237E, VAL244E, VAL280E
• D-F: ALA132D, ALA146D, ALA173F, ALA182D, ALA182F, ALA188F, ALA203D, ALA206D, ALA206F, ALA226D, ALA230D, ALA238D, ALA240D, ALA246D, ALA246F, ALA247D, ALA247F, ALA268D, ALA278D, ALA285D, ALA57F, ALA60F, ALA84D, ALA96F, ALA98F, ARG106F, ARG178D, ARG178F, ARG181D, ARG181F, ARG197F, ARG272D, ARG273D, ARG283D, ASN105F, ASN231D, ASN232D, ASN245D, ASN245F, ASN256D, ASP110F, ASP121F, ASP150D, ASP196F, ASP202D, ASP202F, ASP270D, ASP271D, ASP99F, CYS111F, CYS149D, CYS225D, GLN104F, GLN109F, GLN162F, GLN177F, GLN201D, GLN205D, GLN205F, GLN224D, GLU102F, GLU144D, GLU144F, GLU164F, GLU190F, GLU227D, GLU242D, GLU249D, GLU249F, GLU254D, GLU259D, GLU274D, GLU281D, GLY114F, GLY168F, GLY172F, GLY174F, GLY175F, GLY184F, GLY195F, GLY207D, GLY255D, GLY275D, GLY83D, HIS119F, ILE100F, ILE123D, ILE131D, ILE151D, ILE152D, ILE165F, ILE170F, ILE198F, ILE212D, ILE229D, ILE235D, ILE236D, LEU117F, LEU145D, LEU166F, LEU167F, LEU179F, LEU187F, LEU193F, LEU208D, LEU252D, LEU252F, LEU258D, LEU262D, LEU58F, LYS101F, LYS127D, LYS128D, LYS185D, LYS185F, LYS204D, LYS211D, LYS228D, LYS234D, LYS241D, LYS257D, LYS260D, LYS261D, LYS282D, MET103F, MET147D, MET147F, MET148D, MET148F, MET189F, MET191F, MET239D, MET250D, MET250F, MET276D, PHE108F, PHE213D, PHE248D, PHE248F, PHE263D, PHE267D, PHE279D, PHE287D, PRO129D, PRO163F, PRO171F, SER113F, SER118F, SER186F, SER199F, SER210D, SER233D, SER243D, SER265D, SER277D, THR107F, THR124D, THR124F, THR169F, THR176F, THR180F, THR194F, THR251D, THR251F, THR253D, THR266D, THR269D, TRP120F, TYR112F, TYR153D, TYR264D, VAL130D, VAL183D, VAL183F, VAL192F, VAL209D, VAL237D, VAL244D, VAL280D
• E-F: ALA132F, ALA146F, ALA173E, ALA182E, ALA182F, ALA188E, ALA203F, ALA206E, ALA206F, ALA226F, ALA230F, ALA238F, ALA240F, ALA246E, ALA246F, ALA247E, ALA247F, ALA268F, ALA278F, ALA285F, ALA57E, ALA60E, ALA84F, ALA96E, ALA98E, ARG106E, ARG178E, ARG178F, ARG181E, ARG181F, ARG197E, ARG272F, ARG273F, ARG283F, ASN105E, ASN231F, ASN232F, ASN245E, ASN245F, ASN256F, ASP110E, ASP121E, ASP150F, ASP196E, ASP202E, ASP202F, ASP270F, ASP271F, ASP99E, CYS111E, CYS149F, CYS225F, GLN104E, GLN109E, GLN162E, GLN177E, GLN201F, GLN205E, GLN205F, GLN224F, GLU102E, GLU144E, GLU144F, GLU164E, GLU190E, GLU227F, GLU242F, GLU249E, GLU249F, GLU254F, GLU259F, GLU274F, GLU281F, GLY114E, GLY168E, GLY172E, GLY174E, GLY175E, GLY184E, GLY195E, GLY207F, GLY255F, GLY275F, GLY83F, HIS290F, ILE100E, ILE131F, ILE151F, ILE152F, ILE165E, ILE170E, ILE198E, ILE212F, ILE229F, ILE235F, ILE236F, LEU117E, LEU145F, LEU166E, LEU167E, LEU179E, LEU187E, LEU193E, LEU208F, LEU252E, LEU252F, LEU258F, LEU262F, LEU58E, LYS101E, LYS127F, LYS128F, LYS185E, LYS185F, LYS204F, LYS211F, LYS228F, LYS234F, LYS241F, LYS257F, LYS260F, LYS261F, LYS282F, MET103E, MET147E, MET147F, MET148E, MET148F, MET189E, MET191E, MET239F, MET250E, MET250F, MET276F, PHE108E, PHE213F, PHE248E, PHE248F, PHE263F, PHE267F, PHE279F, PHE287F, PRO129F, PRO163E, PRO171E, SER118E, SER186E, SER210F, SER233F, SER243F, SER265F, SER277F, THR107E, THR124E, THR124F, THR169E, THR176E, THR180E, THR194E, THR251E, THR251F, THR253F, THR266F, THR269F, TRP120E, TYR112E, TYR153F, TYR264F, VAL130F, VAL183E, VAL183F, VAL192E, VAL209F, VAL237F, VAL244F, VAL280F