3QYR

crystal structure of enoyl-coa hydratase echa16_2 mycobacterium paratuberculosis atcc baa-968 / k-10

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 113
  • Norm. En. per Res.: -3.4833
• Hub Node: A(3)

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	-10.4906	-32.1299	-70.2147	-112.8352	40	2	0	2495	2	14	16
A-C	-12.3959	-58.5307	-322.273	-393.1996	121	8	14	14255	3	16	21
A-E	-15.2655	-54.6035	-308.846	-378.715	119	6	14	14077	3	16	21
B-D	-20.0341	-59.9856	-313.596	-393.6157	113	7	14	13983	3	16	19
B-E	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	2	3
B-F	-11.4413	-58.9789	-308.863	-379.2832	116	5	14	13951	3	16	20
C-E	-25.4684	-61.7966	-296.558	-383.823	117	4	14	13354	3	16	20
D-E	-15.0434	-29.3383	-51.2028	-95.5845	37	2	0	1933	2	14	17
D-F	-34.7826	-57.6473	-304.559	-396.9888	117	13	12	14040	3	16	20

Interface residues

• A-B: ALA181A, ALA182A, ALA184A, ALA186A, ALA187A, ALA24B, ALA27B, ARG13A, ARG15A, ARG21B, ARG25B, ASN192A, ASN20B, ASN26B, ASN9A, ASP66B, GLN183A, GLN194A, GLN23B, GLU11A, GLU12A, GLY180A, GLY191A, ILE189A, ILE53A, ILE5B, LEU179A, LEU32B, LYS68B, PRO22B, PRO59B, SER188A, SER29B, THR10A, THR16A, VAL14A, VAL185A, VAL190A, VAL51A, VAL60B
• A-C: ALA114C, ALA125A, ALA148A, ALA161C, ALA163C, ALA166A, ALA166C, ALA181C, ALA182C, ALA184C, ALA186C, ALA187C, ALA196C, ALA199C, ALA202C, ALA210A, ALA210C, ALA214A, ALA220A, ALA222A, ALA223A, ARG126A, ARG138A, ARG138C, ARG149A, ARG150A, ARG165A, ARG165C, ARG198C, ARG206C, ARG227A, ASN192C, ASN193C, ASN195C, ASP110C, ASP122A, ASP156A, ASP162A, ASP162C, ASP208A, ASP208C, ASP209C, ASP50C, CYS109C, GLN141A, GLN141C, GLN194C, GLN211A, GLN211C, GLN218A, GLN225A, GLU171C, GLU219A, GLY128A, GLY134A, GLY144A, GLY146A, GLY155A, GLY167C, GLY191C, GLY215A, GLY230A, HIS124A, HIS205C, ILE111C, ILE113C, ILE145A, ILE189C, ILE207C, ILE233A, ILE91C, LEU107C, LEU112C, LEU129A, LEU130A, LEU135A, LEU139A, LEU147A, LEU153A, LEU158A, LEU164C, LEU168C, LEU200C, LEU201C, LEU216A, LEU86C, LYS142C, LYS88C, MET151A, MET221A, PHE226A, PRO131A, PRO140A, PRO89C, SER136A, SER152A, SER188C, SER203C, SER213A, SER229A, THR123A, THR154A, THR170C, THR212A, THR212C, THR87C, TRP217A, TYR108C, TYR204C, VAL127A, VAL137A, VAL137C, VAL143A, VAL169C, VAL172C, VAL173C, VAL185C, VAL190C, VAL197C, VAL51C, VAL90C
• A-E: ALA114A, ALA125E, ALA148E, ALA161A, ALA163A, ALA166A, ALA166E, ALA181A, ALA182A, ALA184A, ALA186A, ALA187A, ALA196A, ALA199A, ALA202A, ALA210A, ALA214E, ALA220E, ALA222E, ALA223E, ARG126E, ARG138A, ARG138E, ARG149E, ARG150E, ARG165A, ARG165E, ARG198A, ARG206A, ARG227E, ASN192A, ASN193A, ASN195A, ASP110A, ASP122E, ASP156E, ASP162E, ASP208A, ASP209A, ASP50A, CYS109A, GLN141A, GLN141E, GLN194A, GLN211A, GLN211E, GLN218E, GLN225E, GLU171A, GLU219E, GLY128E, GLY134E, GLY144E, GLY146E, GLY155E, GLY167A, GLY191A, GLY215E, GLY230E, HIS124E, HIS205A, ILE111A, ILE113A, ILE145E, ILE189A, ILE207A, ILE91A, LEU103E, LEU107A, LEU107E, LEU112A, LEU129E, LEU130E, LEU135E, LEU139E, LEU147E, LEU153E, LEU158E, LEU164A, LEU168A, LEU200A, LEU201A, LEU216E, LEU86A, LYS142A, LYS88A, MET151E, MET221E, PHE226E, PRO131E, PRO140E, PRO89A, SER136E, SER152E, SER188A, SER203A, SER213E, SER229E, THR123E, THR154E, THR170A, THR212A, THR212E, THR87A, TRP217E, TYR108A, TYR204A, VAL127E, VAL137A, VAL137E, VAL143E, VAL169A, VAL172A, VAL173A, VAL185A, VAL190A, VAL197A, VAL51A, VAL90A
• B-D: ALA114D, ALA125B, ALA148B, ALA161D, ALA166B, ALA166D, ALA181D, ALA182D, ALA184D, ALA186D, ALA187D, ALA196D, ALA199D, ALA202D, ALA210D, ALA214B, ALA220B, ALA222B, ALA223B, ARG126B, ARG138B, ARG138D, ARG149B, ARG150B, ARG165B, ARG165D, ARG198D, ARG206D, ASN192D, ASN193D, ASN195D, ASP110D, ASP122B, ASP156B, ASP162B, ASP208D, ASP209D, ASP50D, CYS109D, GLN141B, GLN141D, GLN194D, GLN211B, GLN211D, GLN218B, GLN225B, GLU171D, GLU219B, GLY128B, GLY134B, GLY144B, GLY146B, GLY155B, GLY167D, GLY191D, GLY215B, GLY230B, HIS124B, HIS205D, ILE111D, ILE113D, ILE145B, ILE189D, ILE207D, ILE91D, LEU107D, LEU112D, LEU129B, LEU130B, LEU135B, LEU139B, LEU147B, LEU153B, LEU158B, LEU164D, LEU168D, LEU200D, LEU201D, LEU216B, LEU86D, LYS142D, LYS88D, MET151B, MET221B, PHE226B, PRO131B, PRO140B, PRO89D, SER136B, SER152B, SER188D, SER203D, SER229B, THR123B, THR154B, THR170D, THR212B, THR212D, THR87D, TRP217B, TYR108D, TYR204D, VAL127B, VAL137B, VAL143B, VAL169D, VAL172D, VAL173D, VAL185D, VAL190D, VAL197D, VAL51D, VAL90D
• B-E: ARG126B, ARG126E
• B-F: ALA114B, ALA125F, ALA148F, ALA161B, ALA163B, ALA166B, ALA166F, ALA181B, ALA182B, ALA184B, ALA186B, ALA187B, ALA196B, ALA199B, ALA202B, ALA210B, ALA214F, ALA220F, ALA222F, ALA223F, ARG126F, ARG138B, ARG138F, ARG149F, ARG150F, ARG165B, ARG165F, ARG198B, ARG206B, ASN192B, ASN193B, ASN195B, ASP110B, ASP122F, ASP156F, ASP162F, ASP208B, ASP209B, ASP232F, ASP50B, CYS109B, GLN141B, GLN141F, GLN194B, GLN211B, GLN211F, GLN218F, GLN225F, GLU171B, GLU219F, GLY128F, GLY134F, GLY144F, GLY146F, GLY155F, GLY167B, GLY191B, GLY215F, GLY230F, HIS124F, HIS205B, ILE111B, ILE113B, ILE145F, ILE189B, ILE207B, ILE91B, LEU103F, LEU107B, LEU112B, LEU129F, LEU130F, LEU135F, LEU139F, LEU147F, LEU153F, LEU158F, LEU164B, LEU168B, LEU200B, LEU201B, LEU216F, LYS142B, LYS88B, MET151F, MET221F, PHE226F, PRO131F, PRO140F, PRO89B, SER136F, SER152F, SER188B, SER203B, SER229F, THR123F, THR154F, THR170B, THR212B, THR212F, THR87B, TRP217F, TYR108B, TYR204B, VAL127F, VAL137B, VAL137F, VAL143F, VAL169B, VAL172B, VAL173B, VAL185B, VAL190B, VAL197B, VAL51B, VAL90B
• C-E: ALA114E, ALA125C, ALA148C, ALA161E, ALA166C, ALA166E, ALA181E, ALA182E, ALA184E, ALA186E, ALA187E, ALA196E, ALA199E, ALA202E, ALA210E, ALA214C, ALA220C, ALA222C, ALA223C, ARG126C, ARG138C, ARG138E, ARG149C, ARG150C, ARG165C, ARG165E, ARG198E, ARG206E, ASN192E, ASN193E, ASN195E, ASP110E, ASP122C, ASP156C, ASP162C, ASP208E, ASP209E, ASP50E, CYS109E, GLN141C, GLN141E, GLN194E, GLN211C, GLN211E, GLN218C, GLN225C, GLU171E, GLU219C, GLY128C, GLY134C, GLY144C, GLY146C, GLY155C, GLY167E, GLY191E, GLY215C, GLY230C, HIS124C, HIS205E, ILE111E, ILE113E, ILE145C, ILE189E, ILE207E, ILE91E, LEU103C, LEU107E, LEU112E, LEU129C, LEU130C, LEU135C, LEU139C, LEU147C, LEU153C, LEU158C, LEU164E, LEU168E, LEU200E, LEU201E, LEU216C, LYS142E, LYS88E, MET151C, MET221C, PHE226C, PRO131C, PRO140C, PRO140E, PRO89E, SER136C, SER152C, SER188E, SER203E, SER213C, SER229C, THR123C, THR154C, THR170E, THR212C, THR212E, THR87E, TRP217C, TYR108E, TYR204E, VAL127C, VAL137C, VAL137E, VAL143C, VAL143E, VAL169E, VAL172E, VAL173E, VAL185E, VAL190E, VAL197E, VAL51E, VAL90E
• D-E: ALA182D, ALA184D, ALA186D, ALA187D, ALA24E, ALA27E, ARG13D, ARG15D, ARG21E, ARG25E, ASN20E, ASN26E, ASN9D, ASP66E, GLN183D, GLN23E, GLU11D, GLU12D, GLY180D, GLY191D, ILE189D, ILE53D, ILE5E, LEU179D, LEU32E, LYS68E, PRO22E, PRO59E, SER188D, SER29E, THR10D, THR16D, VAL14D, VAL185D, VAL190D, VAL51D, VAL60E
• D-F: ALA114F, ALA125D, ALA148D, ALA161F, ALA163F, ALA166D, ALA166F, ALA181F, ALA182F, ALA184F, ALA186F, ALA187F, ALA196F, ALA199F, ALA202F, ALA210F, ALA214D, ALA220D, ALA222D, ALA223D, ARG126D, ARG138D, ARG138F, ARG149D, ARG150D, ARG165D, ARG165F, ARG198F, ARG206F, ASN192F, ASN193F, ASN195F, ASP110F, ASP122D, ASP156D, ASP162D, ASP208F, ASP209F, ASP50F, CYS109F, GLN141D, GLN141F, GLN194F, GLN211D, GLN211F, GLN218D, GLN225D, GLU171F, GLU219D, GLY128D, GLY134D, GLY144D, GLY146D, GLY155D, GLY167F, GLY191F, GLY215D, GLY230D, HIS124D, HIS205F, ILE111F, ILE113F, ILE145D, ILE189F, ILE207F, ILE91F, LEU103D, LEU107D, LEU107F, LEU112F, LEU129D, LEU130D, LEU135D, LEU139D, LEU147D, LEU153D, LEU158D, LEU164F, LEU168F, LEU200F, LEU201F, LEU216D, LEU86F, LYS142F, LYS88F, MET151D, MET221D, PHE226D, PRO131D, PRO140D, PRO89F, SER136D, SER152D, SER188F, SER203F, SER229D, THR123D, THR154D, THR170F, THR212D, THR212F, THR87F, TRP217D, TYR108F, TYR204F, VAL127D, VAL137D, VAL137F, VAL143D, VAL169F, VAL172F, VAL173F, VAL185F, VAL190F, VAL197F, VAL51F, VAL90F