3OME

crystal structure of a probable enoyl-coa hydratase from mycobacterium smegmatis

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: D-F
  • Int. Res.: 121
  • Norm. En. per Res.: -4.4708
• 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	-68.6653	-72.0385	-391.574	-532.2778	121	13	13	15896	3	29	37
A-C	-72.9367	-73.1191	-382.475	-528.5308	120	11	13	15675	3	28	37
A-D	-22.9226	-70.4923	-189.362	-282.7769	101	9	5	7509	4	39	23
A-E	0.0	0.0	-2.8319	-2.8319	8	0	1	291	0	0	1
A-F	-28.8298	6.3593	-130.745	-153.2155	61	4	1	5809	0	10	6
B-C	-69.3802	-70.9909	-380.439	-520.81	122	12	13	15643	3	29	37
B-D	0.0	0.0	-3.1146	-3.1146	9	0	1	303	0	0	1
B-E	-26.348	6.2712	-128.422	-148.4988	61	9	1	5954	0	10	8
B-F	-21.7932	-73.7254	-184.597	-280.1156	100	8	5	7367	4	37	24
C-D	-27.5371	6.4892	-124.31	-145.3579	61	10	1	5951	0	10	8
C-E	-18.811	-72.5783	-181.785	-273.1742	100	5	5	7262	4	36	23
C-F	0.0	0.0	-3.1404	-3.1404	10	0	1	300	0	0	1
D-E	-73.5018	-71.5896	-394.169	-539.2604	123	14	13	15915	3	29	38
D-F	-70.4193	-80.73	-389.823	-540.9722	121	8	13	15813	4	30	38
E-F	-68.0188	-75.5258	-388.145	-531.6896	120	11	13	15756	3	29	38

Interface residues

• A-B: ALA103B, ALA136A, ALA157A, ALA172B, ALA195B, ALA199B, ALA205B, ALA209B, ALA212B, ALA224A, ALA225A, ALA240A, ARG155A, ARG165A, ARG174A, ARG174B, ARG180B, ARG207B, ARG211B, ARG95B, ASN179B, ASN214B, ASN239A, ASN96B, ASP121B, ASP133A, ASP218A, ASP218B, ASP231A, CYS117B, CYS120B, GLN197B, GLN208B, GLN215B, GLN220A, GLN220B, GLN227A, GLN234A, GLU151A, GLU151B, GLU159A, GLU171A, GLU173B, GLU193B, GLY139A, GLY141A, GLY142A, GLY147A, GLY147B, GLY153A, GLY164A, GLY176B, GLY221A, GLY221B, GLY236A, GLY238A, HIS146A, HIS148A, HIS233A, HIS237A, ILE102B, ILE123B, ILE140A, ILE160A, ILE198B, ILE226A, ILE232A, LEU114B, LEU122B, LEU124B, LEU137A, LEU152A, LEU161A, LEU194B, LEU206B, LEU217A, LEU217B, LEU249A, LYS156A, LYS158A, LYS210B, LYS99B, MET138A, MET177B, MET201B, PHE162A, PHE204B, PHE222A, PHE222B, PHE230A, PRO100B, PRO119B, PRO134A, PRO154A, PRO202B, PRO203B, SER101B, SER228A, THR149A, THR163A, THR175A, THR175B, THR200B, THR216B, THR235A, TRP118B, TRP150A, TRP150B, TYR145B, TYR223A, VAL135A, VAL143A, VAL178B, VAL181B, VAL213B, VAL219A, VAL219B, VAL229A, VAL243A, VAL48B, VAL97B
• A-C: ALA103A, ALA136C, ALA157C, ALA172A, ALA195A, ALA199A, ALA205A, ALA209A, ALA212A, ALA224C, ALA225C, ALA240C, ARG155C, ARG165C, ARG174A, ARG174C, ARG180A, ARG207A, ARG211A, ARG95A, ASN179A, ASN214A, ASN239C, ASN96A, ASP121A, ASP218A, ASP218C, ASP231C, CYS117A, CYS120A, GLN197A, GLN208A, GLN215A, GLN220A, GLN220C, GLN227C, GLN234C, GLU151A, GLU151C, GLU159C, GLU171C, GLU173A, GLU193A, GLY139C, GLY141C, GLY142C, GLY147A, GLY147C, GLY153C, GLY164C, GLY176A, GLY221A, GLY221C, GLY236C, GLY238C, HIS146C, HIS148C, HIS233C, HIS237C, ILE102A, ILE123A, ILE140C, ILE160C, ILE198A, ILE226C, ILE232C, LEU114A, LEU122A, LEU124A, LEU137C, LEU152C, LEU161C, LEU194A, LEU206A, LEU217A, LEU217C, LEU249C, LYS156C, LYS158C, LYS210A, LYS99A, MET138C, MET177A, MET201A, PHE162C, PHE204A, PHE222A, PHE222C, PHE230C, PRO100A, PRO119A, PRO134C, PRO154C, PRO202A, PRO203A, SER101A, SER228C, THR149C, THR163C, THR175A, THR175C, THR200A, THR216A, THR235C, TRP118A, TRP150A, TRP150C, TYR145A, TYR223C, VAL135C, VAL143C, VAL178A, VAL181A, VAL213A, VAL219A, VAL219C, VAL229C, VAL243C, VAL48A, VAL97A
• A-D: ALA205A, ALA205D, ALA212A, ALA212D, ALA224A, ALA224D, ALA225A, ALA225D, ALA41A, ALA41D, ALA84A, ALA84D, ARG207A, ARG207D, ARG211A, ARG211D, ARG85A, ARG85D, ARG93A, ARG93D, ARG95A, ARG95D, ASN214A, ASN214D, ASN44A, ASN44D, ASN96A, ASN96D, ASP218A, ASP218D, ASP231A, ASP231D, ASP89A, ASP89D, GLN208A, GLN208D, GLN215A, GLN215D, GLN220A, GLN220D, GLN227A, GLN227D, GLN234A, GLN234D, GLN81A, GLN81D, GLU144A, GLU42A, GLU42D, GLU77A, GLU77D, GLU83A, GLU83D, GLY221A, GLY221D, HIS82A, HIS82D, ILE226A, ILE226D, ILE232A, ILE232D, ILE79A, ILE79D, ILE80A, ILE80D, LEU217A, LEU217D, LEU76A, LEU76D, LEU88A, LEU88D, LEU92A, LEU92D, LYS99A, LYS99D, PHE204A, PHE204D, PHE222A, PHE222D, PHE230A, PHE230D, PHE78A, PHE78D, PRO202A, PRO202D, PRO203A, PRO203D, PRO98A, PRO98D, SER228A, SER228D, SER75A, SER75D, THR216A, THR216D, TYR223A, TYR223D, VAL219A, VAL219D, VAL229A, VAL229D
• A-E: ASP218A, ASP218E, GLN215A, GLN215E, GLN220A, GLN220E, VAL219A, VAL219E
• A-F: ALA224A, ALA224F, ALA225A, ALA225F, ALA240A, ALA240F, ASN239A, ASN239F, ASP231A, ASP231F, GLN227A, GLN227F, GLN234A, GLN234F, GLU77A, GLU77F, GLY236A, GLY236F, GLY238A, GLY238F, GLY245A, GLY245F, HIS233A, HIS233F, HIS237A, HIS237F, ILE232A, ILE232F, ILE74A, ILE74F, ILE79A, ILE79F, ILE80A, ILE80F, LEU241A, LEU241F, LEU249A, LEU249F, LEU76A, LEU76F, LYS73A, LYS73F, PHE230A, PHE230F, PHE78A, PHE78F, PRO247F, SER228A, SER228F, SER242A, SER242F, SER244A, SER244F, SER75A, SER75F, THR235A, THR235F, VAL229A, VAL229F, VAL243A, VAL243F
• B-C: ALA103C, ALA136B, ALA157B, ALA172C, ALA195C, ALA199C, ALA205C, ALA209C, ALA212C, ALA224B, ALA225B, ALA240B, ARG155B, ARG165B, ARG174B, ARG174C, ARG180C, ARG207C, ARG211C, ARG95C, ASN179C, ASN214C, ASN239B, ASN96C, ASP121C, ASP218B, ASP218C, ASP231B, CYS117C, CYS120C, GLN197C, GLN208C, GLN215C, GLN220B, GLN220C, GLN227B, GLN234B, GLU151B, GLU151C, GLU159B, GLU171B, GLU173C, GLU193C, GLY139B, GLY141B, GLY142B, GLY147B, GLY147C, GLY153B, GLY164B, GLY176C, GLY221B, GLY221C, GLY236B, GLY238B, HIS146B, HIS148B, HIS233B, HIS237B, ILE102C, ILE123C, ILE140B, ILE160B, ILE198C, ILE226B, ILE232B, LEU114C, LEU122C, LEU124C, LEU137B, LEU152B, LEU161B, LEU194C, LEU206C, LEU217B, LEU217C, LEU249B, LYS156B, LYS158B, LYS210C, LYS99C, MET138B, MET177C, MET201C, PHE162B, PHE204C, PHE222B, PHE222C, PHE230B, PRO100C, PRO119C, PRO134B, PRO154B, PRO202C, PRO203C, PRO98C, SER101C, SER228B, SER242B, THR149B, THR163B, THR175B, THR175C, THR200C, THR216C, THR235B, TRP118C, TRP150B, TRP150C, TYR145C, TYR223B, VAL135B, VAL143B, VAL178C, VAL181C, VAL213C, VAL219B, VAL219C, VAL229B, VAL243B, VAL48C, VAL97C
• B-D: ASP218B, ASP218D, GLN215B, GLN215D, GLN220B, GLN220D, GLY221B, VAL219B, VAL219D
• B-E: ALA224B, ALA224E, ALA225B, ALA225E, ALA240B, ALA240E, ASN239B, ASN239E, ASP231B, ASP231E, GLN227B, GLN227E, GLN234B, GLN234E, GLU77B, GLU77E, GLY236B, GLY236E, GLY238B, GLY238E, GLY245B, GLY245E, HIS233B, HIS233E, HIS237B, HIS237E, ILE232B, ILE232E, ILE74B, ILE74E, ILE79B, ILE79E, ILE80B, ILE80E, LEU241B, LEU241E, LEU249B, LEU249E, LEU76B, LEU76E, LYS73B, LYS73E, PHE230B, PHE230E, PHE78B, PHE78E, PRO247E, SER228B, SER228E, SER242B, SER242E, SER244B, SER244E, SER75B, SER75E, THR235B, THR235E, VAL229B, VAL229E, VAL243B, VAL243E
• B-F: ALA205B, ALA205F, ALA212B, ALA212F, ALA224B, ALA224F, ALA225B, ALA225F, ALA41B, ALA41F, ALA84B, ALA84F, ARG207B, ARG207F, ARG211B, ARG211F, ARG85B, ARG85F, ARG93B, ARG93F, ARG95B, ARG95F, ASN214B, ASN214F, ASN44B, ASN44F, ASN96B, ASN96F, ASP218B, ASP218F, ASP231B, ASP231F, ASP89B, ASP89F, GLN208B, GLN208F, GLN215B, GLN215F, GLN220B, GLN220F, GLN227B, GLN227F, GLN234B, GLN234F, GLN81B, GLN81F, GLU42B, GLU42F, GLU77B, GLU77F, GLU83B, GLU83F, GLY221B, GLY221F, HIS82B, HIS82F, ILE226B, ILE226F, ILE232B, ILE232F, ILE79B, ILE79F, ILE80B, ILE80F, LEU217B, LEU217F, LEU76B, LEU76F, LEU88B, LEU88F, LEU92B, LEU92F, LYS99B, LYS99F, PHE204B, PHE204F, PHE222B, PHE222F, PHE230B, PHE230F, PHE78B, PHE78F, PRO202B, PRO202F, PRO203B, PRO203F, PRO98B, PRO98F, SER228B, SER228F, SER75B, SER75F, THR216B, THR216F, TYR223B, TYR223F, VAL219B, VAL219F, VAL229B, VAL229F
• C-D: ALA224C, ALA224D, ALA225C, ALA225D, ALA240C, ALA240D, ASN239C, ASN239D, ASP231C, ASP231D, GLN227C, GLN227D, GLN234C, GLN234D, GLU77C, GLU77D, GLY236C, GLY236D, GLY238C, GLY238D, GLY245C, GLY245D, HIS233C, HIS233D, HIS237C, HIS237D, ILE232C, ILE232D, ILE74C, ILE74D, ILE79C, ILE79D, ILE80C, ILE80D, LEU241C, LEU241D, LEU249C, LEU249D, LEU76C, LEU76D, LYS73C, LYS73D, PHE230C, PHE230D, PHE78C, PHE78D, PRO247C, SER228C, SER228D, SER242C, SER242D, SER244C, SER244D, SER75C, SER75D, THR235C, THR235D, VAL229C, VAL229D, VAL243C, VAL243D
• C-E: ALA205C, ALA205E, ALA212C, ALA212E, ALA224C, ALA224E, ALA225C, ALA225E, ALA41C, ALA41E, ALA84C, ALA84E, ARG207C, ARG207E, ARG211C, ARG211E, ARG85C, ARG85E, ARG93C, ARG93E, ARG95C, ARG95E, ASN214C, ASN214E, ASN44C, ASN44E, ASN96C, ASN96E, ASP218C, ASP218E, ASP231C, ASP231E, ASP89C, ASP89E, GLN208C, GLN208E, GLN215C, GLN215E, GLN220C, GLN220E, GLN227C, GLN227E, GLN234C, GLN234E, GLN81C, GLN81E, GLU42C, GLU42E, GLU77C, GLU77E, GLU83C, GLU83E, GLY221C, GLY221E, HIS82C, HIS82E, ILE226C, ILE226E, ILE232C, ILE232E, ILE79C, ILE79E, ILE80C, ILE80E, LEU217C, LEU217E, LEU76C, LEU76E, LEU88C, LEU88E, LEU92C, LEU92E, LYS99C, LYS99E, PHE204C, PHE204E, PHE222C, PHE222E, PHE230C, PHE230E, PHE78C, PHE78E, PRO202C, PRO202E, PRO203C, PRO203E, PRO98C, PRO98E, SER228C, SER228E, SER75C, SER75E, THR216C, THR216E, TYR223C, TYR223E, VAL219C, VAL219E, VAL229C, VAL229E
• C-F: ASP218C, ASP218F, GLN215C, GLN215F, GLN220C, GLN220F, GLY221C, GLY221F, VAL219C, VAL219F
• D-E: ALA103E, ALA136D, ALA157D, ALA172E, ALA195E, ALA199E, ALA205E, ALA209E, ALA212E, ALA224D, ALA225D, ALA240D, ARG155D, ARG165D, ARG174D, ARG174E, ARG180E, ARG207E, ARG211E, ARG95E, ASN179E, ASN214E, ASN239D, ASN96E, ASP121E, ASP133D, ASP218D, ASP218E, ASP231D, CYS117E, CYS120E, GLN197E, GLN208E, GLN215E, GLN220D, GLN220E, GLN227D, GLN234D, GLU151D, GLU151E, GLU159D, GLU171D, GLU173E, GLU193E, GLU196E, GLY139D, GLY141D, GLY142D, GLY147D, GLY147E, GLY153D, GLY164D, GLY176E, GLY221D, GLY221E, GLY236D, GLY238D, HIS146D, HIS148D, HIS233D, HIS237D, ILE102E, ILE123E, ILE140D, ILE160D, ILE198E, ILE226D, ILE232D, LEU114E, LEU122E, LEU124E, LEU137D, LEU152D, LEU161D, LEU167D, LEU194E, LEU206E, LEU217D, LEU217E, LEU249D, LYS156D, LYS158D, LYS210E, LYS99E, MET138D, MET177E, MET201E, PHE162D, PHE204E, PHE222D, PHE222E, PHE230D, PRO100E, PRO119E, PRO134D, PRO154D, PRO202E, PRO203E, SER101E, SER228D, THR149D, THR163D, THR175D, THR175E, THR200E, THR216E, THR235D, TRP118E, TRP150D, TRP150E, TYR145E, TYR223D, VAL135D, VAL143D, VAL178E, VAL181E, VAL213E, VAL219D, VAL219E, VAL229D, VAL243D, VAL48E, VAL97E
• D-F: ALA103D, ALA136F, ALA157F, ALA172D, ALA195D, ALA199D, ALA205D, ALA209D, ALA212D, ALA224F, ALA225F, ALA240F, ARG155F, ARG165F, ARG174D, ARG174F, ARG180D, ARG207D, ARG211D, ARG95D, ASN179D, ASN214D, ASN239F, ASN96D, ASP121D, ASP133F, ASP218D, ASP218F, ASP231F, CYS117D, CYS120D, GLN197D, GLN208D, GLN215D, GLN220D, GLN220F, GLN227F, GLN234F, GLU151D, GLU151F, GLU159F, GLU171F, GLU173D, GLU193D, GLY139F, GLY141F, GLY142F, GLY147D, GLY147F, GLY153F, GLY164F, GLY176D, GLY221D, GLY221F, GLY236F, GLY238F, HIS146F, HIS148F, HIS233F, HIS237F, ILE102D, ILE123D, ILE140F, ILE160F, ILE198D, ILE226F, ILE232F, LEU114D, LEU122D, LEU124D, LEU137F, LEU152F, LEU161F, LEU194D, LEU206D, LEU217D, LEU217F, LEU249F, LYS156F, LYS158F, LYS210D, LYS99D, MET138F, MET177D, MET201D, PHE162F, PHE204D, PHE222D, PHE222F, PHE230F, PRO100D, PRO119D, PRO134F, PRO154F, PRO202D, PRO203D, SER101D, SER228F, THR149F, THR163F, THR175D, THR175F, THR200D, THR216D, THR235F, TRP118D, TRP150D, TRP150F, TYR145D, TYR223F, VAL135F, VAL143F, VAL178D, VAL181D, VAL213D, VAL219D, VAL219F, VAL229F, VAL243F, VAL48D, VAL97D
• E-F: ALA103F, ALA136E, ALA157E, ALA172F, ALA195F, ALA199F, ALA205F, ALA209F, ALA212F, ALA224E, ALA225E, ALA240E, ARG155E, ARG165E, ARG174E, ARG174F, ARG180F, ARG207F, ARG211F, ARG95F, ASN179F, ASN214F, ASN239E, ASN96F, ASP121F, ASP218E, ASP218F, ASP231E, CYS117F, CYS120F, GLN197F, GLN208F, GLN215F, GLN220E, GLN220F, GLN227E, GLN234E, GLU151E, GLU151F, GLU159E, GLU171E, GLU173F, GLU193F, GLY139E, GLY141E, GLY142E, GLY147E, GLY147F, GLY153E, GLY164E, GLY176F, GLY221E, GLY221F, GLY236E, GLY238E, HIS146E, HIS148E, HIS233E, HIS237E, ILE102F, ILE123F, ILE140E, ILE160E, ILE198F, ILE226E, ILE232E, LEU114F, LEU122F, LEU124F, LEU137E, LEU152E, LEU161E, LEU194F, LEU206F, LEU217E, LEU217F, LEU249E, LYS156E, LYS158E, LYS210F, LYS99F, MET138E, MET177F, MET201F, PHE162E, PHE204F, PHE222E, PHE222F, PHE230E, PRO100F, PRO119F, PRO134E, PRO154E, PRO202F, PRO203F, SER101F, SER228E, THR149E, THR163E, THR175E, THR175F, THR200F, THR216F, THR235E, TRP118F, TRP150E, TRP150F, TYR145F, TYR223E, VAL135E, VAL143E, VAL178F, VAL181F, VAL213F, VAL219E, VAL219F, VAL229E, VAL243E, VAL48F, VAL97F