3RRV

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

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 123
  • Norm. En. per Res.: -3.2426
• 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	-40.5517	-8.2042	-340.247	-389.0028	125	10	19	15360	3	18	24
A-C	-36.908	-5.0736	-334.664	-376.6456	123	10	18	15357	3	20	24
A-D	-8.63	0.0	-63.7324	-72.3624	42	4	1	2237	0	2	10
A-E	0.0	0.0	-1.3544	-1.3544	4	0	0	95	0	0	1
A-F	-23.0804	-71.5607	-156.126	-250.7672	100	11	1	7566	12	69	65
B-C	-54.8622	-1.9537	-338.673	-395.4889	125	17	19	15563	3	19	23
B-D	0.0	0.0	-1.4733	-1.4733	4	0	0	106	0	0	1
B-E	-20.6779	-56.4556	-116.573	-193.7065	92	3	1	5877	9	70	68
B-F	-9.1692	0.0	-61.3605	-70.5297	42	4	2	2244	0	2	10
C-D	-11.2035	-14.8817	-135.494	-161.5792	95	8	1	6814	6	68	64
C-E	0.0	0.0	-57.603	-57.603	37	2	2	2070	0	2	8
C-F	0.0	0.0	-1.2529	-1.2529	4	0	0	91	0	0	1
D-E	-63.0861	-7.3076	-328.449	-398.8427	123	15	20	15330	3	20	23
D-F	-48.4358	-6.4456	-343.388	-398.2694	125	14	20	15706	3	20	23
E-F	-40.6386	-3.6497	-333.081	-377.3693	124	15	20	15350	3	19	24

Interface residues

• A-B: ALA105A, ALA120A, ALA144B, ALA145B, ALA161B, ALA165B, ALA176A, ALA182A, ALA197A, ALA207A, ALA222A, ALA222B, ALA225A, ALA225B, ALA230B, ALA233B, ALA97A, ARG175B, ARG213A, ARG221A, ARG221B, ASN183A, ASN216A, ASP123A, ASP135B, ASP146B, ASP228B, ASP242B, CYS196A, GLN139B, GLN205A, GLN206A, GLN236B, GLU163B, GLU178A, GLU178B, GLU202A, GLU209A, GLU220A, GLU220B, GLU234B, GLU241B, GLY141B, GLY147B, GLY148B, GLY168B, GLY180A, HIS137B, HIS155A, HIS184A, HIS218A, HIS218B, ILE101A, ILE124A, ILE156A, ILE156B, ILE200A, ILE217A, ILE217B, ILE246B, LEU118A, LEU121A, LEU133A, LEU142B, LEU150B, LEU154A, LEU154B, LEU158B, LEU159B, LEU160B, LEU166B, LEU179A, LEU179B, LEU181A, LEU203A, LEU215A, LEU219A, LEU219B, LEU224B, LEU227B, LEU231B, LYS162B, LYS199A, LYS212A, MET96A, PHE238B, PHE243B, PRO102A, PRO136B, PRO149B, PRO153A, PRO153B, PRO204A, SER122A, SER157A, SER157B, SER210A, SER226B, SER232B, SER235B, SER237B, SER245B, THR151A, THR151B, THR167B, THR169B, THR211A, THR240B, TRP152A, TRP152B, TYR126A, TYR164B, TYR229B, VAL103A, VAL104A, VAL119A, VAL125A, VAL138B, VAL140B, VAL143B, VAL177A, VAL208A, VAL214A, VAL223B, VAL239B
• A-C: ALA105C, ALA120C, ALA144A, ALA145A, ALA161A, ALA165A, ALA176C, ALA182C, ALA197C, ALA207C, ALA222A, ALA222C, ALA225A, ALA225C, ALA230A, ALA233A, ALA97C, ARG175A, ARG213C, ARG221A, ARG221C, ARG52C, ASN183C, ASN216C, ASP123C, ASP135A, ASP228A, ASP242A, CYS196C, GLN139A, GLN205C, GLN206C, GLN236A, GLU163A, GLU178A, GLU178C, GLU202C, GLU209C, GLU220A, GLU220C, GLU234A, GLU241A, GLY141A, GLY147A, GLY148A, GLY168A, GLY180C, HIS137A, HIS155C, HIS184C, HIS218A, HIS218C, ILE101C, ILE124C, ILE156A, ILE156C, ILE200C, ILE217C, ILE246A, LEU118C, LEU121C, LEU133C, LEU142A, LEU150A, LEU154A, LEU154C, LEU158A, LEU159A, LEU160A, LEU166A, LEU179A, LEU179C, LEU181C, LEU203C, LEU215C, LEU219A, LEU219C, LEU224A, LEU227A, LEU231A, LYS162A, LYS199C, LYS212C, MET96C, PHE238A, PHE243A, PRO102C, PRO149A, PRO153A, PRO153C, PRO204C, SER122C, SER157A, SER157C, SER210C, SER226A, SER232A, SER235A, SER237A, SER245A, THR151A, THR151C, THR167A, THR169A, THR211C, THR240A, TRP152A, TRP152C, TYR126C, TYR164A, TYR229A, VAL103C, VAL104C, VAL119C, VAL125C, VAL138A, VAL140A, VAL143A, VAL177C, VAL208C, VAL214C, VAL223A, VAL239A
• A-D: ALA225A, ALA225D, ALA230A, ALA230D, ALA233A, ALA233D, ALA79A, ALA83D, ARG221A, ARG221D, ARG244A, ARG82A, ARG82D, ARG90A, ASP228A, ASP228D, GLN236A, GLN236D, GLU234A, GLU234D, ILE86A, ILE86D, LEU224A, LEU224D, LEU227A, LEU227D, LEU231A, LEU231D, PHE238D, SER226A, SER226D, SER232A, SER232D, SER235A, SER235D, SER237D, THR240D, TYR229A, TYR229D, VAL143D, VAL239A, VAL239D
• A-E: ARG221A, ARG221E, LEU224A, LEU224E
• A-F: ALA222A, ALA222F, ALA225A, ALA225F, ALA39A, ALA39F, ALA51F, ALA79F, ALA83A, ALA83F, ALA97A, ALA97F, ARG100A, ARG100F, ARG213A, ARG213F, ARG221A, ARG221F, ARG40A, ARG40F, ARG44A, ARG44F, ARG52A, ARG52F, ARG87A, ARG87F, ARG90A, ARG90F, ARG98A, ARG98F, ASN216A, ASN216F, ASP228A, ASP228F, ASP47A, ASP47F, ASP48A, ASP48F, ASP80A, ASP80F, ASP88A, ASP88F, CYS99A, CYS99F, GLN205A, GLN205F, GLN206A, GLN206F, GLN236A, GLN236F, GLN43A, GLN43F, GLU209A, GLU209F, GLU220A, GLU220F, GLU91A, GLU91F, GLY95A, GLY95F, HIS218A, HIS218F, ILE101A, ILE101F, ILE217A, ILE217F, LEU219A, LEU219F, LEU224A, LEU224F, LEU227A, LEU227F, LEU231F, LEU45A, LEU45F, LEU94A, LEU94F, LYS212F, LYS84A, LYS84F, PRO49A, PRO49F, SER210A, SER210F, SER232A, SER232F, SER235A, THR46A, THR46F, THR50A, THR50F, TYR229A, TYR229F, VAL214A, VAL214F, VAL223A, VAL223F, VAL36A, VAL36F, VAL93A
• B-C: ALA105B, ALA120B, ALA144C, ALA145C, ALA161C, ALA165C, ALA176B, ALA182B, ALA197B, ALA207B, ALA222B, ALA222C, ALA225B, ALA225C, ALA230C, ALA233C, ALA97B, ARG175C, ARG213B, ARG221B, ARG221C, ARG52B, ASN183B, ASN216B, ASP123B, ASP135C, ASP146C, ASP228C, ASP242C, CYS196B, GLN139C, GLN205B, GLN206B, GLN236C, GLU163C, GLU178B, GLU178C, GLU202B, GLU209B, GLU220B, GLU220C, GLU234C, GLU241C, GLY141C, GLY147C, GLY148C, GLY168C, GLY180B, HIS137C, HIS155B, HIS184B, HIS218B, HIS218C, ILE101B, ILE124B, ILE156B, ILE156C, ILE200B, ILE217B, ILE246C, LEU118B, LEU121B, LEU133B, LEU142C, LEU150C, LEU154B, LEU154C, LEU158C, LEU159C, LEU160C, LEU166C, LEU179B, LEU179C, LEU181B, LEU203B, LEU215B, LEU219B, LEU219C, LEU224C, LEU227C, LEU231C, LYS162C, LYS199B, LYS212B, MET96B, PHE238C, PHE243C, PRO102B, PRO136C, PRO149C, PRO153B, PRO153C, PRO204B, SER122B, SER157B, SER157C, SER210B, SER226C, SER232C, SER235C, SER237C, SER245C, THR151B, THR151C, THR167C, THR169C, THR211B, THR240C, TRP152B, TRP152C, TYR126B, TYR164C, TYR229C, VAL103B, VAL104B, VAL119B, VAL125B, VAL138C, VAL140C, VAL143C, VAL177B, VAL208B, VAL214B, VAL223C, VAL239C
• B-D: ARG221B, ARG221D, LEU224B, LEU224D
• B-E: ALA222B, ALA222E, ALA225B, ALA225E, ALA39B, ALA39E, ALA79B, ALA83B, ALA83E, ALA97B, ARG100B, ARG100E, ARG213B, ARG213E, ARG221B, ARG221E, ARG40B, ARG40E, ARG44B, ARG44E, ARG87B, ARG87E, ARG90B, ARG90E, ARG98B, ARG98E, ASN216B, ASN216E, ASP228B, ASP228E, ASP47B, ASP47E, ASP48B, ASP48E, ASP80B, ASP80E, ASP88B, ASP88E, GLN205B, GLN205E, GLN206B, GLN206E, GLN43B, GLN43E, GLU209B, GLU209E, GLU220B, GLU220E, GLU91B, GLU91E, GLY95B, GLY95E, HIS218B, HIS218E, ILE101B, ILE101E, ILE217B, ILE217E, ILE86B, LEU219B, LEU219E, LEU224B, LEU224E, LEU227B, LEU227E, LEU231B, LEU45B, LEU45E, LEU94B, LEU94E, LYS84B, LYS84E, PRO49B, PRO49E, SER210B, SER210E, SER226E, SER232B, SER232E, THR46B, THR46E, THR50B, THR50E, TYR229B, TYR229E, VAL214B, VAL214E, VAL223B, VAL223E, VAL36B, VAL36E, VAL93B
• B-F: ALA225B, ALA225F, ALA230B, ALA230F, ALA233B, ALA233F, ALA79B, ALA79F, ARG221B, ARG221F, ARG244B, ARG82B, ARG82F, ARG90F, ASP228B, ASP228F, GLN236B, GLN236F, GLU234B, GLU234F, ILE86B, ILE86F, LEU224B, LEU224F, LEU227B, LEU227F, LEU231B, LEU231F, SER226B, SER226F, SER232B, SER232F, SER235B, SER235F, SER237B, THR240B, THR240F, TYR229B, TYR229F, VAL143B, VAL239B, VAL239F
• C-D: ALA222C, ALA222D, ALA225C, ALA225D, ALA39C, ALA39D, ALA83C, ALA83D, ALA97C, ALA97D, ARG100C, ARG100D, ARG213C, ARG213D, ARG221C, ARG221D, ARG40C, ARG40D, ARG44C, ARG44D, ARG87C, ARG87D, ARG90C, ARG90D, ARG98C, ARG98D, ASN216C, ASN216D, ASP228C, ASP228D, ASP47C, ASP47D, ASP48C, ASP48D, ASP80C, ASP80D, ASP88C, ASP88D, CYS99C, CYS99D, GLN205C, GLN205D, GLN206C, GLN206D, GLN236C, GLN43C, GLN43D, GLU209C, GLU209D, GLU220C, GLU220D, GLU91C, GLU91D, GLY95C, GLY95D, HIS218C, HIS218D, ILE101C, ILE101D, ILE217C, ILE217D, LEU219C, LEU219D, LEU224C, LEU224D, LEU227C, LEU227D, LEU231C, LEU231D, LEU45C, LEU45D, LEU94C, LEU94D, LYS212D, LYS84C, LYS84D, PRO49C, PRO49D, SER210C, SER210D, SER232C, SER232D, THR46C, THR46D, THR50C, THR50D, TYR229C, TYR229D, VAL214C, VAL214D, VAL223C, VAL223D, VAL36C, VAL36D, VAL93D
• C-E: ALA225C, ALA225E, ALA230C, ALA230E, ALA233C, ALA233E, ARG221C, ARG221E, ARG82C, ARG82E, ARG90C, ASP228C, ASP228E, GLN236C, GLN236E, GLU234C, GLU234E, ILE86C, ILE86E, LEU224C, LEU224E, LEU227C, LEU227E, LEU231C, LEU231E, PHE238E, SER226C, SER226E, SER232C, SER232E, SER235C, SER235E, SER237E, TYR229C, TYR229E, VAL239C, VAL239E
• C-F: ARG221C, ARG221F, LEU224C, LEU224F
• D-E: ALA105D, ALA120D, ALA144E, ALA145E, ALA161E, ALA165E, ALA176D, ALA182D, ALA197D, ALA207D, ALA222D, ALA222E, ALA225D, ALA225E, ALA230E, ALA233E, ALA97D, ARG175E, ARG213D, ARG221D, ARG221E, ASN183D, ASN216D, ASP123D, ASP135E, ASP228E, ASP242E, CYS196D, GLN139E, GLN205D, GLN206D, GLN236E, GLU163E, GLU178D, GLU178E, GLU202D, GLU209D, GLU220D, GLU220E, GLU234E, GLU241E, GLY141E, GLY147E, GLY148E, GLY168E, GLY180D, HIS137E, HIS155D, HIS184D, HIS218D, HIS218E, ILE101D, ILE124D, ILE156D, ILE156E, ILE200D, ILE217D, ILE246E, LEU118D, LEU121D, LEU133D, LEU142E, LEU150E, LEU154D, LEU154E, LEU158E, LEU159E, LEU160E, LEU166E, LEU179D, LEU179E, LEU181D, LEU203D, LEU215D, LEU219D, LEU219E, LEU224E, LEU227E, LEU231E, LYS162E, LYS199D, LYS212D, MET96D, PHE238E, PHE243E, PRO102D, PRO136E, PRO149E, PRO153D, PRO153E, PRO204D, SER122D, SER157D, SER157E, SER210D, SER226E, SER232E, SER235E, SER237E, SER245E, THR151D, THR151E, THR167E, THR169E, THR211D, THR240E, TRP152D, TRP152E, TYR126D, TYR164E, TYR229E, VAL103D, VAL104D, VAL119D, VAL125D, VAL138E, VAL140E, VAL143E, VAL177D, VAL208D, VAL214D, VAL223E, VAL239E
• D-F: ALA105F, ALA120F, ALA144D, ALA145D, ALA161D, ALA165D, ALA176F, ALA182F, ALA197F, ALA207F, ALA222D, ALA222F, ALA225D, ALA225F, ALA230D, ALA233D, ALA97F, ARG175D, ARG213F, ARG221D, ARG221F, ARG52F, ASN183F, ASN216F, ASP123F, ASP135D, ASP146D, ASP228D, ASP242D, CYS196F, CYS99F, GLN139D, GLN205F, GLN206F, GLN236D, GLU163D, GLU178D, GLU178F, GLU202F, GLU209F, GLU220D, GLU220F, GLU234D, GLU241D, GLY141D, GLY147D, GLY148D, GLY168D, GLY180F, HIS137D, HIS155F, HIS184F, HIS218D, HIS218F, ILE101F, ILE124F, ILE156D, ILE156F, ILE200F, ILE217F, ILE246D, LEU118F, LEU121F, LEU133F, LEU142D, LEU150D, LEU154D, LEU154F, LEU158D, LEU159D, LEU160D, LEU166D, LEU179D, LEU179F, LEU181F, LEU203F, LEU215F, LEU219D, LEU219F, LEU224D, LEU227D, LEU231D, LYS162D, LYS199F, LYS212F, MET96F, PHE238D, PHE243D, PRO102F, PRO136D, PRO149D, PRO153D, PRO153F, PRO204F, SER122F, SER157D, SER157F, SER210F, SER226D, SER232D, SER235D, SER237D, THR151D, THR151F, THR167D, THR169D, THR211F, THR240D, TRP152D, TRP152F, TYR126F, TYR164D, TYR229D, VAL103F, VAL104F, VAL119F, VAL125F, VAL138D, VAL140D, VAL143D, VAL177F, VAL208F, VAL214F, VAL223D, VAL239D
• E-F: ALA105E, ALA120E, ALA144F, ALA145F, ALA161F, ALA165F, ALA176E, ALA182E, ALA197E, ALA207E, ALA222E, ALA222F, ALA225E, ALA225F, ALA230F, ALA233F, ALA97E, ARG175F, ARG213E, ARG221E, ARG221F, ARG52E, ASN183E, ASN216E, ASP123E, ASP135F, ASP146F, ASP228F, ASP242F, CYS196E, GLN139F, GLN205E, GLN206E, GLN236F, GLU163F, GLU178E, GLU178F, GLU202E, GLU209E, GLU220E, GLU220F, GLU234F, GLU241F, GLY141F, GLY147F, GLY148F, GLY168F, GLY180E, HIS137F, HIS155E, HIS184E, HIS218E, HIS218F, ILE124E, ILE156E, ILE156F, ILE200E, ILE217E, ILE246F, LEU118E, LEU121E, LEU133E, LEU142F, LEU150F, LEU154E, LEU154F, LEU158F, LEU159F, LEU160F, LEU166F, LEU179E, LEU179F, LEU181E, LEU203E, LEU215E, LEU219E, LEU219F, LEU224F, LEU227F, LEU231F, LYS162F, LYS199E, LYS212E, MET96E, PHE238F, PHE243F, PRO102E, PRO136F, PRO149F, PRO153E, PRO153F, PRO204E, SER122E, SER157E, SER157F, SER210E, SER226F, SER232F, SER235F, SER237F, SER245F, THR151E, THR151F, THR167F, THR169F, THR211E, THR240F, TRP152E, TRP152F, TYR126E, TYR164F, TYR229F, VAL103E, VAL104E, VAL119E, VAL125E, VAL138F, VAL140F, VAL143F, VAL177E, VAL208E, VAL214E, VAL223F, VAL239F