3TLF

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

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 52
  • Norm. En. per Res.: -7.8301
• 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	-72.5805	-75.6122	-538.728	-686.9207	165	15	27	22926	9	43	46
A-C	-65.9838	-67.9222	-575.157	-709.0629	167	20	28	23946	10	44	46
A-D	-52.3331	-50.1018	-303.051	-405.4859	108	6	4	12351	1	34	24
A-E	-66.2835	-197.7456	-143.136	-407.1651	52	9	4	6508	14	26	26
A-F	0.0	0.0	-0.7595	-0.7595	10	0	0	125	0	2	2
B-C	-64.0703	-54.2244	-559.607	-677.9018	175	15	28	23642	10	46	50
B-D	-30.3795	-151.4809	-129.428	-311.2884	53	6	4	6112	10	26	27
B-E	0.0	1.4472	-1.1469	0.3002	12	0	0	170	0	2	2
B-F	-34.2972	-18.5195	-261.917	-314.7336	98	4	4	10323	1	22	9
C-D	0.0	1.2542	-0.9177	0.3366	12	0	0	145	0	2	2
C-E	-47.7657	-25.3465	-271.01	-344.1223	98	3	4	10691	1	23	12
C-F	0.0	-46.5482	-94.2325	-140.7807	49	12	4	5183	4	24	26
D-E	-73.0012	-52.9521	-594.121	-720.0743	187	24	29	25120	10	54	58
D-F	-84.9945	-54.8563	-578.492	-718.3427	170	21	28	23911	10	45	46
E-F	-70.5754	-50.9076	-542.449	-663.932	165	19	27	23186	10	44	46

Interface residues

• A-B: ALA133B, ALA150A, ALA166A, ALA170A, ALA183B, ALA202B, ALA206B, ALA213B, ALA216B, ALA223B, ALA235B, ALA239B, ALA252B, ALA253B, ALA258B, ALA94A, ARG103A, ARG103B, ARG152A, ARG156A, ARG156B, ARG159A, ARG159B, ARG163A, ARG163B, ARG168A, ARG182A, ARG182B, ARG201B, ARG218B, ARG221B, ARG243B, ARG245B, ARG248B, ARG257B, ARG263B, ASN210B, ASN212B, ASN229A, ASN229B, ASP123A, ASP123B, ASP129B, ASP141A, ASP207B, ASP251B, ASP90A, GLN181A, GLN181B, GLN264B, GLN91A, GLN96A, GLU153A, GLU176A, GLU185A, GLU185B, GLU191B, GLU204B, GLU234B, GLU236B, GLU240B, GLU244B, GLU250B, GLU254B, GLU93A, GLY147A, GLY151A, GLY173A, GLY187B, GLY219B, GLY227B, GLY255B, HIS143A, HIS175A, HIS233B, ILE130B, ILE132B, ILE146A, ILE165A, ILE189B, ILE192B, ILE205B, ILE208B, ILE224B, ILE237B, LEU110B, LEU148A, LEU154A, LEU161A, LEU161B, LEU167A, LEU171A, LEU186A, LEU186B, LEU188B, LEU215B, LEU222B, LEU225A, LEU225B, LEU228A, LEU228B, LEU232A, LEU232B, LEU238B, LEU247B, LEU54B, LEU86A, LYS107B, LYS174A, LYS226B, MET169A, MET172A, MET178A, PHE102A, PHE102B, PHE242B, PHE259B, PRO108B, PRO142A, PRO162A, PRO162B, PRO214B, PRO231A, PRO231B, PRO256B, PRO265B, PRO95A, SER145A, SER158A, SER164A, SER179A, SER190B, SER211B, THR104A, THR111B, THR126A, THR126B, THR127A, THR127B, THR128B, THR220B, THR241B, THR249B, THR99A, TRP124B, TRP267B, TRP92A, TYR184B, TYR85A, TYR89A, VAL109B, VAL125B, VAL131B, VAL144A, VAL149A, VAL155A, VAL157A, VAL160A, VAL160B, VAL193B, VAL209B, VAL217B, VAL230A, VAL230B, VAL246B
• A-C: ALA133A, ALA150C, ALA166C, ALA170C, ALA183A, ALA202A, ALA206A, ALA213A, ALA216A, ALA223A, ALA235A, ALA239A, ALA252A, ALA253A, ALA258A, ALA94C, ARG103A, ARG103C, ARG152C, ARG156A, ARG156C, ARG159A, ARG159C, ARG163A, ARG163C, ARG168C, ARG182A, ARG182C, ARG201A, ARG218A, ARG221A, ARG243A, ARG245A, ARG248A, ARG257A, ARG263A, ASN210A, ASN212A, ASN229A, ASN229C, ASP123A, ASP123C, ASP129A, ASP141C, ASP207A, ASP251A, ASP69C, ASP90C, GLN181A, GLN264A, GLN91C, GLN96C, GLU153C, GLU176C, GLU185A, GLU185C, GLU191A, GLU204A, GLU234A, GLU236A, GLU240A, GLU244A, GLU250A, GLU254A, GLU93C, GLY147C, GLY151C, GLY173C, GLY187A, GLY219A, GLY227A, GLY255A, HIS143C, HIS175C, HIS233A, ILE130A, ILE132A, ILE146C, ILE165C, ILE189A, ILE192A, ILE205A, ILE208A, ILE224A, ILE237A, LEU110A, LEU148C, LEU154C, LEU161A, LEU161C, LEU167C, LEU171C, LEU186A, LEU186C, LEU188A, LEU215A, LEU222A, LEU225A, LEU225C, LEU228A, LEU228C, LEU232A, LEU232C, LEU238A, LEU247A, LEU54A, LEU86C, LYS107A, LYS174C, LYS226A, LYS262A, MET169C, MET172C, MET178C, PHE102A, PHE102C, PHE242A, PHE259A, PRO108A, PRO142C, PRO162A, PRO162C, PRO214A, PRO231A, PRO256A, PRO265A, PRO95C, SER145C, SER158C, SER164C, SER179C, SER190A, SER211A, THR104C, THR111A, THR126A, THR126C, THR127A, THR127C, THR128A, THR220A, THR241A, THR249A, THR99C, TRP124A, TRP267A, TRP92C, TYR184A, TYR85C, TYR89C, VAL109A, VAL125A, VAL131A, VAL144C, VAL149C, VAL155C, VAL157C, VAL160A, VAL160C, VAL193A, VAL209A, VAL217A, VAL230A, VAL230C, VAL246A, VAL260A, VAL70C
• A-D: ALA106A, ALA106D, ALA216A, ALA216D, ALA223A, ALA223D, ALA252D, ALA46A, ALA94A, ALA94D, ARG103A, ARG103D, ARG218A, ARG218D, ARG221A, ARG221D, ARG243A, ARG243D, ARG245A, ARG245D, ARG248A, ARG248D, ARG270A, ARG270D, ARG51A, ARG83D, ASN48A, ASN48D, ASP251A, ASP251D, ASP49A, ASP50A, ASP50D, ASP76D, ASP90A, ASP90D, CYS269A, CYS269D, GLN91A, GLN91D, GLU244A, GLU244D, GLU250A, GLU250D, GLU47A, GLU47D, GLU93A, GLU93D, GLY219A, GLY219D, GLY77D, HIS44A, LEU215A, LEU215D, LEU222A, LEU222D, LEU225A, LEU225D, LEU238A, LEU238D, LEU247A, LEU247D, LEU86A, LEU86D, LYS107A, LYS107D, LYS226A, LYS226D, LYS78D, MET105A, MET105D, PHE102A, PHE102D, PHE242A, PHE242D, PRO101A, PRO101D, PRO214A, PRO214D, PRO74D, PRO84A, PRO84D, PRO95A, PRO95D, SER87A, SER87D, THR104A, THR104D, THR220A, THR220D, THR241A, THR241D, THR249A, THR249D, THR88A, THR88D, TRP92A, TRP92D, TYR81D, TYR85A, TYR85D, TYR89A, TYR89D, VAL217A, VAL217D, VAL246A, VAL246D, VAL79D
• A-E: ALA223A, ALA223E, ALA235A, ALA235E, ALA239A, ALA239E, ARG103A, ARG103E, ARG243A, ARG243E, ARG245A, ARG245E, ARG248A, ARG248E, ASN229A, ASN229E, GLU234A, GLU234E, GLU236A, GLU236E, GLU240A, GLU240E, GLU244A, GLU244E, GLY227A, GLY227E, HIS233A, HIS233E, ILE237A, ILE237E, LEU222A, LEU222E, LEU225A, LEU228A, LEU228E, LEU238A, LEU238E, LEU247A, LEU247E, LYS226A, LYS226E, PHE242A, PHE242E, PRO231A, PRO231E, THR104A, THR104E, THR241A, THR241E, VAL230A, VAL230E, VAL246E
• A-F: GLU234A, GLU234F, LEU86A, LEU86F, PRO231A, PRO231F, TRP92A, TRP92F, VAL149A, VAL149F
• B-C: ALA106C, ALA133C, ALA150B, ALA166B, ALA170B, ALA183C, ALA202C, ALA206C, ALA213C, ALA216C, ALA223C, ALA235C, ALA239C, ALA252C, ALA253C, ALA258C, ALA68B, ALA94B, ARG103B, ARG103C, ARG152B, ARG156B, ARG156C, ARG159B, ARG159C, ARG163B, ARG163C, ARG168B, ARG177B, ARG182B, ARG182C, ARG201C, ARG218C, ARG221C, ARG243C, ARG245C, ARG248C, ARG257C, ARG263C, ASN210C, ASN212C, ASN229B, ASN229C, ASP123B, ASP123C, ASP129C, ASP141B, ASP207C, ASP251C, ASP69B, ASP90B, CYS118B, GLN181B, GLN181C, GLN264C, GLN91B, GLN96B, GLU153B, GLU176B, GLU185B, GLU185C, GLU191C, GLU204C, GLU234C, GLU236C, GLU240C, GLU244C, GLU250C, GLU254C, GLU261C, GLU93B, GLY147B, GLY151B, GLY173B, GLY187C, GLY219C, GLY227C, GLY255C, HIS143B, HIS175B, HIS233C, ILE130C, ILE132C, ILE146B, ILE165B, ILE189C, ILE192C, ILE205C, ILE208C, ILE224C, ILE237C, LEU110C, LEU148B, LEU154B, LEU161B, LEU161C, LEU167B, LEU171B, LEU186B, LEU186C, LEU188C, LEU215C, LEU222C, LEU225B, LEU225C, LEU228B, LEU228C, LEU232B, LEU232C, LEU238C, LEU247C, LEU54C, LYS107C, LYS174B, LYS226B, LYS226C, LYS262C, MET169B, MET172B, MET178B, PHE102B, PHE102C, PHE140B, PHE242C, PHE259C, PRO108C, PRO142B, PRO162B, PRO162C, PRO214C, PRO231B, PRO231C, PRO256C, PRO265C, PRO95B, SER145B, SER158B, SER164B, SER179B, SER190C, SER211C, SER66B, THR104B, THR111C, THR126B, THR126C, THR127B, THR127C, THR128C, THR220C, THR241C, THR249C, THR99B, TRP124C, TRP267C, TRP92B, TYR184C, TYR89B, VAL109C, VAL125C, VAL131C, VAL144B, VAL149B, VAL155B, VAL157B, VAL160B, VAL160C, VAL193C, VAL209C, VAL217C, VAL230B, VAL230C, VAL246C, VAL260C, VAL70B
• B-D: ALA223B, ALA223D, ALA235B, ALA235D, ALA239B, ALA239D, ARG103B, ARG103D, ARG243B, ARG243D, ARG245B, ARG245D, ARG248B, ARG248D, ASN229B, ASN229D, GLU234B, GLU234D, GLU236B, GLU236D, GLU240B, GLU240D, GLU244B, GLU244D, GLY227B, GLY227D, HIS233B, HIS233D, ILE237B, ILE237D, LEU222B, LEU222D, LEU225D, LEU228B, LEU228D, LEU238B, LEU238D, LEU247B, LEU247D, LYS226B, LYS226D, PHE242B, PHE242D, PRO231B, PRO231D, THR104B, THR104D, THR241B, THR241D, VAL230B, VAL230D, VAL246B, VAL246D
• B-E: GLU234B, GLU234E, HIS233B, HIS233E, LEU86B, LEU86E, PRO231B, PRO231E, TRP92B, TRP92E, VAL149B, VAL149E
• B-F: ALA106B, ALA106F, ALA216B, ALA216F, ALA223B, ALA223F, ALA252B, ALA252F, ALA94B, ALA94F, ARG103B, ARG103F, ARG218B, ARG218F, ARG221B, ARG221F, ARG243B, ARG243F, ARG245B, ARG245F, ARG248B, ARG248F, ARG270B, ARG270F, ASN48B, ASN48F, ASP251B, ASP251F, ASP50B, ASP50F, ASP90B, ASP90F, CYS269B, CYS269F, GLN91B, GLN91F, GLU244B, GLU244F, GLU250B, GLU250F, GLU47B, GLU47F, GLU93B, GLU93F, GLY219B, GLY219F, LEU215B, LEU215F, LEU222B, LEU222F, LEU225B, LEU225F, LEU238B, LEU238F, LEU247B, LEU247F, LEU86B, LEU86F, LYS107B, LYS107F, LYS226B, LYS226F, MET105B, MET105F, PHE102B, PHE102F, PHE242B, PHE242F, PRO101B, PRO101F, PRO214B, PRO214F, PRO84B, PRO84F, PRO95B, PRO95F, SER87B, SER87F, THR104B, THR104F, THR220B, THR220F, THR241B, THR241F, THR249B, THR249F, THR88B, THR88F, TRP92B, TRP92F, TYR85B, TYR85F, TYR89B, TYR89F, VAL217B, VAL217F, VAL246B, VAL246F
• C-D: GLU234C, GLU234D, HIS233C, HIS233D, LEU86C, LEU86D, PRO231C, PRO231D, TRP92C, TRP92D, VAL149C, VAL149D
• C-E: ALA106C, ALA106E, ALA216C, ALA216E, ALA223C, ALA223E, ALA252C, ALA252E, ALA94C, ALA94E, ARG103C, ARG103E, ARG218C, ARG218E, ARG221C, ARG221E, ARG243C, ARG243E, ARG245C, ARG245E, ARG248C, ARG248E, ARG270C, ARG270E, ASN48C, ASN48E, ASP251C, ASP251E, ASP50C, ASP50E, ASP90C, ASP90E, CYS269C, CYS269E, GLN91C, GLN91E, GLU244C, GLU244E, GLU250C, GLU250E, GLU47C, GLU47E, GLU93C, GLU93E, GLY219C, GLY219E, LEU215C, LEU215E, LEU222C, LEU222E, LEU225C, LEU225E, LEU238C, LEU238E, LEU247C, LEU247E, LEU86C, LEU86E, LYS107C, LYS107E, LYS226C, LYS226E, MET105C, MET105E, PHE102C, PHE102E, PHE242C, PHE242E, PRO101C, PRO101E, PRO214C, PRO214E, PRO84C, PRO84E, PRO95C, PRO95E, SER87C, SER87E, THR104C, THR104E, THR220C, THR220E, THR241C, THR241E, THR249C, THR249E, THR88C, THR88E, TRP92C, TRP92E, TYR85C, TYR85E, TYR89C, TYR89E, VAL217C, VAL217E, VAL246C, VAL246E
• C-F: ALA223C, ALA223F, ALA235C, ALA235F, ALA239C, ALA239F, ARG103C, ARG103F, ARG243C, ARG243F, ARG245C, ARG245F, ARG248C, ARG248F, ASN229C, ASN229F, GLU234C, GLU234F, GLU236C, GLU236F, GLU240C, GLU240F, GLU244C, GLU244F, GLY227C, GLY227F, HIS233C, HIS233F, ILE237C, ILE237F, LEU222C, LEU222F, LEU228C, LEU228F, LEU238C, LEU238F, LEU247F, LYS226C, LYS226F, PHE242C, PHE242F, PRO231C, PRO231F, THR104C, THR104F, THR241C, THR241F, VAL230C, VAL230F
• D-E: ALA106E, ALA133E, ALA150D, ALA166D, ALA170D, ALA183E, ALA202E, ALA206E, ALA213E, ALA216E, ALA223E, ALA235E, ALA239E, ALA252E, ALA253E, ALA258E, ALA68D, ALA94D, ARG103D, ARG103E, ARG152D, ARG156D, ARG156E, ARG159D, ARG159E, ARG163D, ARG163E, ARG168D, ARG177D, ARG182D, ARG182E, ARG201E, ARG218E, ARG221E, ARG243E, ARG245E, ARG248E, ARG257E, ARG263E, ASN210E, ASN212E, ASN229D, ASN229E, ASP123D, ASP123E, ASP129E, ASP141D, ASP207E, ASP251E, ASP69D, ASP76D, ASP90D, GLN181D, GLN181E, GLN264E, GLN91D, GLN96D, GLU153D, GLU176D, GLU185D, GLU185E, GLU191E, GLU204E, GLU234E, GLU236E, GLU240E, GLU244E, GLU250E, GLU254E, GLU261E, GLU72D, GLU75D, GLU93D, GLY147D, GLY151D, GLY173D, GLY187E, GLY219E, GLY227E, GLY255E, GLY77D, HIS143D, HIS175D, HIS233E, ILE130E, ILE132E, ILE146D, ILE165D, ILE189E, ILE192E, ILE205E, ILE208E, ILE224E, ILE237E, ILE73D, LEU110E, LEU148D, LEU154D, LEU161D, LEU161E, LEU167D, LEU171D, LEU186D, LEU186E, LEU188E, LEU215E, LEU222E, LEU225D, LEU225E, LEU228D, LEU228E, LEU232D, LEU232E, LEU238E, LEU247E, LEU28D, LEU54E, LEU86D, LYS107E, LYS174D, LYS226E, LYS262E, LYS71D, LYS78D, MET169D, MET172D, MET178D, PHE102D, PHE102E, PHE140D, PHE242E, PHE259E, PRO108E, PRO142D, PRO162D, PRO162E, PRO214E, PRO231D, PRO231E, PRO256E, PRO265E, PRO74D, PRO95D, SER145D, SER158D, SER164D, SER179D, SER190E, SER211E, SER66D, THR104D, THR111E, THR126D, THR126E, THR127D, THR127E, THR128E, THR220E, THR241E, THR249E, THR99D, THR99E, TRP124E, TRP267E, TRP92D, TYR184E, TYR81D, TYR85D, TYR89D, VAL109E, VAL125E, VAL131E, VAL144D, VAL149D, VAL155D, VAL157D, VAL160D, VAL160E, VAL193E, VAL209E, VAL217E, VAL230D, VAL230E, VAL246E, VAL260E, VAL70D, VAL79D
• D-F: ALA133D, ALA150F, ALA166F, ALA170F, ALA183D, ALA183F, ALA202D, ALA206D, ALA213D, ALA216D, ALA223D, ALA235D, ALA239D, ALA252D, ALA253D, ALA258D, ALA94F, ARG103D, ARG103F, ARG152F, ARG156D, ARG156F, ARG159D, ARG159F, ARG163D, ARG163F, ARG168F, ARG182D, ARG182F, ARG201D, ARG218D, ARG221D, ARG243D, ARG245D, ARG248D, ARG257D, ASN210D, ASN212D, ASN229D, ASN229F, ASP123D, ASP123F, ASP129D, ASP141F, ASP207D, ASP251D, ASP69F, ASP90F, GLN181D, GLN181F, GLN264D, GLN91F, GLN96F, GLU153F, GLU176F, GLU185D, GLU185F, GLU191D, GLU204D, GLU234D, GLU236D, GLU240D, GLU244D, GLU250D, GLU254D, GLU93F, GLY147F, GLY151F, GLY173F, GLY187D, GLY187F, GLY219D, GLY227D, GLY255D, HIS143F, HIS175F, HIS233D, ILE130D, ILE132D, ILE146F, ILE165F, ILE189D, ILE192D, ILE205D, ILE208D, ILE224D, ILE237D, LEU110D, LEU148F, LEU154F, LEU161D, LEU161F, LEU167F, LEU171F, LEU186D, LEU186F, LEU188D, LEU215D, LEU222D, LEU225D, LEU225F, LEU228D, LEU228F, LEU232D, LEU232F, LEU238D, LEU247D, LEU54D, LEU86F, LYS107D, LYS174F, LYS226D, MET169F, MET172F, MET178F, PHE102D, PHE102F, PHE242D, PHE259D, PRO108D, PRO142F, PRO162D, PRO162F, PRO214D, PRO231D, PRO231F, PRO256D, PRO265D, PRO95F, SER145F, SER158F, SER164F, SER179F, SER190D, SER211D, THR104F, THR111D, THR126D, THR126F, THR127D, THR127F, THR128D, THR220D, THR241D, THR249D, THR99F, TRP124D, TRP267D, TRP92F, TYR184D, TYR85F, TYR89F, VAL109D, VAL125D, VAL131D, VAL144F, VAL149F, VAL155F, VAL157D, VAL157F, VAL160D, VAL160F, VAL193D, VAL209D, VAL217D, VAL230D, VAL230F, VAL246D, VAL260D, VAL70F
• E-F: ALA106F, ALA133F, ALA150E, ALA166E, ALA170E, ALA183F, ALA202F, ALA206F, ALA213F, ALA216F, ALA223F, ALA235F, ALA239F, ALA252F, ALA253F, ALA258F, ALA94E, ARG103E, ARG103F, ARG152E, ARG156E, ARG156F, ARG159E, ARG159F, ARG163E, ARG163F, ARG168E, ARG182E, ARG182F, ARG201F, ARG218F, ARG221F, ARG243F, ARG245F, ARG248F, ARG257F, ARG263F, ASN210F, ASN212F, ASN229E, ASN229F, ASP123E, ASP123F, ASP129F, ASP141E, ASP207F, ASP251F, GLN181E, GLN181F, GLN264F, GLN91E, GLN96E, GLU153E, GLU176E, GLU185E, GLU185F, GLU191F, GLU204F, GLU234F, GLU236F, GLU240F, GLU244F, GLU250F, GLU254F, GLU93E, GLY147E, GLY151E, GLY173E, GLY187F, GLY219F, GLY227F, GLY255F, HIS143E, HIS175E, HIS233F, ILE130F, ILE132F, ILE146E, ILE165E, ILE189F, ILE192F, ILE205F, ILE208F, ILE224F, ILE237F, LEU110F, LEU148E, LEU154E, LEU161E, LEU161F, LEU167E, LEU171E, LEU186E, LEU186F, LEU188F, LEU215F, LEU222F, LEU225E, LEU225F, LEU228E, LEU228F, LEU232E, LEU232F, LEU238F, LEU247F, LEU54F, LYS107F, LYS174E, LYS226E, LYS226F, MET169E, MET172E, MET178E, PHE102E, PHE102F, PHE242F, PHE259F, PRO108F, PRO142E, PRO162E, PRO162F, PRO214F, PRO231E, PRO231F, PRO256F, PRO265F, PRO95E, SER145E, SER158E, SER164E, SER179E, SER190F, SER211F, THR111F, THR126E, THR126F, THR127E, THR127F, THR128F, THR220F, THR241F, THR249F, THR99E, TRP124F, TRP267F, TRP92E, TYR184F, TYR89E, VAL109F, VAL125F, VAL131F, VAL144E, VAL149E, VAL155E, VAL157E, VAL160E, VAL160F, VAL193F, VAL209F, VAL217F, VAL230E, VAL230F, VAL246F, VAL260F, VAL70E