3QK8

crystal structure of enoyl-coa hydratase echa15 from mycobacterium marinum in complex with an unknown ligand

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: D-F
  • Int. Res.: 133
  • Norm. En. per Res.: -3.6713
• 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	-6.4431	0.0	-122.117	-128.5601	58	4	3	5334	0	2	6
A-C	-23.0993	-60.5905	-126.187	-209.8767	78	4	0	4913	10	46	55
A-D	-62.0435	-22.4135	-390.322	-474.7789	133	10	12	16369	6	22	23
A-E	0.0	0.0	-0.0445	-0.0445	2	0	0	3	0	0	3
A-F	-79.1246	-23.0705	-378.686	-480.8811	131	11	12	15876	7	23	22
B-C	-75.303	-22.468	-370.648	-468.4191	131	9	12	15700	6	24	22
B-D	0.0	0.0	-1.3473	-1.3473	2	0	0	62	0	0	3
B-E	-71.4446	-22.2052	-330.53	-424.1798	137	45	13	16544	10	22	22
B-F	-28.973	-119.8643	-129.231	-278.0683	81	4	0	4744	13	46	52
C-D	0.0	0.0	-124.468	-124.468	59	0	3	5203	0	1	5
C-E	-76.1815	-21.4827	-382.514	-480.1782	132	8	12	15872	6	22	24
C-F	0.0	0.0	-0.0474	-0.0474	2	0	0	3	0	0	3
D-E	-28.1846	-99.4427	-120.728	-248.3552	80	7	0	4799	12	46	52
D-F	-76.9776	-23.5069	-387.793	-488.2775	133	8	12	16117	6	22	22
E-F	0.0	0.0	-137.681	-137.681	59	2	3	5609	0	2	6

Interface residues

• A-B: ARG85A, ARG85B, ARG93A, ARG93B, ASP246A, ASP246B, GLU232A, GLU232B, GLU238A, GLU238B, GLU83A, GLU83B, GLY144B, GLY228A, GLY228B, GLY236A, GLY236B, GLY241A, GLY241B, GLY244A, GLY244B, ILE86A, ILE86B, LEU235A, LEU235B, LEU237A, LEU237B, LEU240A, LEU240B, MET226A, MET226B, MET89A, MET89B, PHE227A, PHE227B, PHE231A, PHE231B, PHE239A, PHE239B, PHE242A, PHE242B, PRO229A, PRO229B, PRO245A, PRO245B, SER234A, SER234B, THR230A, THR230B, THR233A, THR233B, THR243A, THR243B, TYR82A, TYR82B, VAL145A, VAL145B, VAL247B
• A-C: ARG214A, ARG214C, ARG218A, ARG218C, ARG225A, ARG225C, ARG39A, ARG39C, ARG50A, ARG50C, ARG85A, ARG85C, ARG87A, ARG87C, ARG90A, ARG90C, ARG93A, ARG93C, ASN101A, ASN101C, ASN211A, ASN211C, ASN221A, ASN221C, ASN98A, ASN98C, ASP103A, ASP103C, ASP43A, ASP43C, ASP49A, ASP49C, ASP94A, ASP94C, GLU232A, GLU232C, GLU83A, GLU83C, GLY228A, GLY228C, HIS222A, HIS222C, ILE153A, ILE153C, ILE86A, ILE86C, LEU102A, LEU102C, LEU235A, LEU235C, LEU97A, LEU97C, MET226A, MET226C, MET89A, MET89C, PHE227A, PHE227C, PHE231A, PHE231C, PRO229A, PRO229C, PRO46A, PRO46C, SER219A, SER219C, THR230A, THR230C, THR233A, THR233C, TRP215A, TRP215C, TRP223A, TRP223C, TYR224A, TYR224C, TYR82A, TYR82C
• A-D: ALA125A, ALA146D, ALA147D, ALA151D, ALA152D, ALA162D, ALA164D, ALA179A, ALA198A, ALA202A, ALA206A, ALA209A, ALA212A, ALA260D, ARG181A, ARG181D, ARG200A, ARG214A, ARG218A, ARG225A, ARG261D, ARG55A, ASN204A, ASN211A, ASN221A, ASP126A, ASP138D, ASP246D, CYS154A, CYS154D, CYS171D, CYS188A, GLN207A, GLN210A, GLU172D, GLU177A, GLU178A, GLU178D, GLU180A, GLU203A, GLU232D, GLU238D, GLU249D, GLY144D, GLY148D, GLY160A, GLY160D, GLY183A, GLY208A, GLY228D, GLY236D, GLY241D, GLY244D, GLY250D, HIS140D, HIS150D, HIS18A, HIS222A, ILE127A, ILE153A, ILE153D, ILE182A, ILE182D, ILE213A, LEU102A, LEU123A, LEU124A, LEU143D, LEU157A, LEU157D, LEU158A, LEU158D, LEU168D, LEU169D, LEU184A, LEU201A, LEU205A, LEU220A, LEU235D, LEU237D, LEU240D, LEU99A, LYS142D, LYS163D, LYS165D, LYS217A, MET161A, MET161D, MET226A, MET226D, PHE227A, PHE227D, PHE231D, PHE239D, PHE242D, PHE262D, PRO105A, PRO156A, PRO156D, PRO229D, PRO245D, SER128A, SER186A, SER219A, SER234D, THR141D, THR170D, THR187A, THR197A, THR216A, THR230D, THR233D, THR243D, THR263D, TRP155A, TRP155D, TRP215A, TRP223A, TRP223D, TYR166D, TYR167D, TYR224A, TYR224D, VAL100A, VAL106A, VAL107A, VAL129A, VAL145D, VAL159A, VAL159D, VAL185A, VAL247D, VAL56A
• A-E: MET226A, MET226E
• A-F: ALA125F, ALA146A, ALA147A, ALA151A, ALA152A, ALA162A, ALA164A, ALA179F, ALA198F, ALA202F, ALA206F, ALA209F, ALA212F, ALA260A, ARG181A, ARG181F, ARG200F, ARG214F, ARG218F, ARG225F, ARG261A, ARG55F, ASN204F, ASN211F, ASN221F, ASP126F, ASP138A, ASP246A, CYS154A, CYS154F, CYS171A, CYS188F, GLN207F, GLN210F, GLU172A, GLU177F, GLU178A, GLU178F, GLU180F, GLU232A, GLU238A, GLU249A, GLY144A, GLY148A, GLY160A, GLY160F, GLY183F, GLY208F, GLY228A, GLY236A, GLY241A, GLY244A, GLY250A, HIS140A, HIS150A, HIS222F, ILE127F, ILE153A, ILE153F, ILE182A, ILE182F, ILE213F, LEU102F, LEU123F, LEU124F, LEU143A, LEU157A, LEU157F, LEU158A, LEU158F, LEU168A, LEU169A, LEU184F, LEU201F, LEU205F, LEU220F, LEU235A, LEU237A, LEU240A, LEU99F, LYS104F, LYS142A, LYS163A, LYS165A, LYS217F, MET161A, MET161F, MET226A, MET226F, PHE227A, PHE227F, PHE231A, PHE239A, PHE242A, PHE262A, PRO105F, PRO156A, PRO156F, PRO229A, PRO245A, SER128F, SER186F, SER219F, SER234A, THR141A, THR170A, THR187F, THR197F, THR216F, THR230A, THR233A, THR243A, TRP155A, TRP155F, TRP215F, TRP223A, TRP223F, TYR166A, TYR167A, TYR224A, TYR224F, VAL100F, VAL106F, VAL107F, VAL129F, VAL145A, VAL159A, VAL159F, VAL185F, VAL247A, VAL56F
• B-C: ALA125C, ALA146B, ALA147B, ALA151B, ALA152B, ALA162B, ALA164B, ALA179C, ALA198C, ALA202C, ALA206C, ALA209C, ALA212C, ALA260B, ARG181B, ARG181C, ARG200C, ARG214C, ARG218C, ARG225C, ARG261B, ARG55C, ASN204C, ASN211C, ASN221C, ASP126C, ASP138B, ASP246B, CYS154B, CYS154C, CYS171B, CYS188C, GLN207C, GLN210C, GLU172B, GLU177C, GLU178B, GLU178C, GLU180C, GLU232B, GLU238B, GLU249B, GLY144B, GLY148B, GLY160B, GLY160C, GLY183C, GLY208C, GLY228B, GLY236B, GLY241B, GLY244B, GLY250B, HIS140B, HIS150B, HIS222C, ILE127C, ILE153B, ILE153C, ILE182B, ILE182C, ILE213C, LEU102C, LEU123C, LEU124C, LEU143B, LEU157B, LEU157C, LEU158B, LEU158C, LEU168B, LEU169B, LEU184C, LEU201C, LEU205C, LEU220C, LEU235B, LEU237B, LEU240B, LEU99C, LYS142B, LYS163B, LYS165B, LYS217C, MET161B, MET161C, MET226B, MET226C, PHE227B, PHE227C, PHE231B, PHE239B, PHE242B, PHE262B, PRO105C, PRO156B, PRO156C, PRO229B, PRO245B, PRO259B, SER128C, SER186C, SER219C, SER234B, THR141B, THR170B, THR187C, THR197C, THR216C, THR230B, THR233B, THR243B, TRP155B, TRP155C, TRP215C, TRP223B, TRP223C, TYR166B, TYR167B, TYR224B, TYR224C, VAL100C, VAL106C, VAL107C, VAL129C, VAL145B, VAL159B, VAL159C, VAL185C, VAL247B, VAL56C
• B-D: MET226B, MET226D
• B-E: ALA125B, ALA146E, ALA147E, ALA151E, ALA152E, ALA162E, ALA164E, ALA179B, ALA198B, ALA202B, ALA206B, ALA209B, ALA212B, ALA260E, ARG181B, ARG181E, ARG200B, ARG214B, ARG218B, ARG225B, ARG261E, ARG55B, ASN204B, ASN211B, ASN221B, ASP126B, ASP138E, ASP246E, CYS154B, CYS154E, CYS171E, CYS188B, GLN207B, GLN210B, GLU172E, GLU177B, GLU178B, GLU178E, GLU180B, GLU232E, GLU238E, GLU249E, GLY144E, GLY148E, GLY160B, GLY160E, GLY176B, GLY183B, GLY208B, GLY228E, GLY236E, GLY241E, GLY244E, GLY250E, HIS140E, HIS150E, HIS222B, HIS2B, HIS2E, ILE127B, ILE153B, ILE153E, ILE182B, ILE182E, ILE213B, LEU102B, LEU123B, LEU124B, LEU143E, LEU157B, LEU157E, LEU158B, LEU158E, LEU168E, LEU169E, LEU174B, LEU184B, LEU201B, LEU205B, LEU220B, LEU235E, LEU237E, LEU240E, LEU99B, LYS104B, LYS142E, LYS163E, LYS165E, LYS217B, MET161B, MET161E, MET226B, MET226E, PHE227B, PHE227E, PHE231E, PHE239E, PHE242E, PHE262E, PRO105B, PRO156B, PRO156E, PRO229E, PRO245E, SER128B, SER175B, SER186B, SER219B, SER234E, THR141E, THR170E, THR173E, THR187B, THR197B, THR216B, THR230E, THR233E, THR243E, TRP155B, TRP155E, TRP215B, TRP223B, TRP223E, TYR166E, TYR167E, TYR224B, TYR224E, VAL100B, VAL106B, VAL107B, VAL129B, VAL145E, VAL159B, VAL159E, VAL185B, VAL247E, VAL56B
• B-F: ALA212B, ARG200B, ARG214B, ARG214F, ARG218B, ARG218F, ARG225B, ARG225F, ARG39B, ARG39F, ARG50B, ARG50F, ARG85B, ARG85F, ARG87B, ARG87F, ARG90B, ARG90F, ARG93B, ARG93F, ASN101B, ASN101F, ASN211B, ASN211F, ASN221B, ASN221F, ASN98B, ASN98F, ASP103B, ASP103F, ASP43B, ASP43F, ASP49B, ASP49F, ASP94B, ASP94F, GLU232B, GLU232F, GLU83B, GLU83F, GLY228B, GLY228F, HIS222B, HIS222F, HIS2B, HIS2F, ILE153B, ILE86B, ILE86F, LEU102B, LEU102F, LEU235B, LEU235F, LEU97B, LEU97F, MET226B, MET226F, MET89B, MET89F, PHE227B, PHE227F, PHE231B, PHE231F, PRO229B, PRO229F, PRO46B, PRO46F, PRO52B, SER219B, SER219F, THR230B, THR230F, THR233B, THR233F, TRP215B, TRP215F, TRP223B, TRP223F, TYR224B, TYR82B, TYR82F
• C-D: ARG85C, ARG85D, ARG93C, ARG93D, ASP246C, ASP246D, GLU232C, GLU232D, GLU238C, GLU238D, GLU83C, GLU83D, GLY144D, GLY228C, GLY228D, GLY236C, GLY236D, GLY241C, GLY241D, GLY244C, GLY244D, ILE86C, ILE86D, LEU235C, LEU235D, LEU237C, LEU237D, LEU240C, LEU240D, MET226C, MET226D, MET89C, MET89D, PHE227C, PHE227D, PHE231C, PHE231D, PHE239C, PHE239D, PHE242C, PHE242D, PRO229C, PRO229D, PRO245C, PRO245D, SER234C, SER234D, THR230C, THR230D, THR233C, THR233D, THR243C, THR243D, TYR82C, TYR82D, VAL145C, VAL145D, VAL247C, VAL247D
• C-E: ALA125E, ALA146C, ALA147C, ALA151C, ALA152C, ALA162C, ALA164C, ALA179E, ALA198E, ALA202E, ALA206E, ALA209E, ALA212E, ALA260C, ARG181C, ARG181E, ARG200E, ARG214E, ARG218E, ARG225E, ARG261C, ARG55E, ASN204E, ASN211E, ASN221E, ASP126E, ASP138C, ASP246C, CYS154C, CYS154E, CYS171C, CYS188E, GLN207E, GLN210E, GLU172C, GLU177E, GLU178C, GLU178E, GLU180E, GLU232C, GLU238C, GLU249C, GLY144C, GLY148C, GLY160C, GLY160E, GLY183E, GLY208E, GLY228C, GLY236C, GLY241C, GLY244C, GLY250C, HIS140C, HIS150C, HIS222E, ILE127E, ILE153C, ILE153E, ILE182C, ILE182E, ILE213E, LEU102E, LEU123E, LEU124E, LEU143C, LEU157C, LEU157E, LEU158C, LEU158E, LEU168C, LEU169C, LEU184E, LEU201E, LEU205E, LEU220E, LEU235C, LEU237C, LEU240C, LEU99E, LYS104E, LYS142C, LYS163C, LYS165C, LYS217E, MET161C, MET161E, MET226C, MET226E, PHE227C, PHE227E, PHE231C, PHE239C, PHE242C, PHE262C, PRO105E, PRO156C, PRO156E, PRO229C, PRO245C, SER128E, SER186E, SER219E, SER234C, THR141C, THR170C, THR187E, THR197E, THR216E, THR230C, THR233C, THR243C, TRP155C, TRP155E, TRP215E, TRP223C, TRP223E, TYR166C, TYR167C, TYR224C, TYR224E, VAL100E, VAL106E, VAL107E, VAL129E, VAL145C, VAL159C, VAL159E, VAL185E, VAL189E, VAL247C, VAL56E
• C-F: MET226C, MET226F
• D-E: ARG214D, ARG214E, ARG218D, ARG218E, ARG225D, ARG225E, ARG39D, ARG39E, ARG50D, ARG50E, ARG85D, ARG85E, ARG87D, ARG87E, ARG90D, ARG90E, ARG93D, ARG93E, ASN101D, ASN101E, ASN211D, ASN211E, ASN221D, ASN221E, ASN98D, ASN98E, ASP103D, ASP103E, ASP43D, ASP43E, ASP49D, ASP49E, ASP7D, ASP94D, ASP94E, GLU232D, GLU232E, GLU83D, GLU83E, GLY228D, GLY228E, HIS222D, HIS222E, ILE153D, ILE86D, ILE86E, LEU102D, LEU102E, LEU235D, LEU235E, LEU97D, LEU97E, MET226D, MET226E, MET89D, MET89E, PHE227D, PHE227E, PHE231D, PHE231E, PHE8D, PRO229D, PRO229E, PRO46D, PRO46E, SER219D, SER219E, THR230D, THR230E, THR233D, THR233E, TRP215D, TRP215E, TRP223D, TRP223E, TYR224D, TYR224E, TYR82D, TYR82E, VAL47D
• D-F: ALA125D, ALA146F, ALA147F, ALA151F, ALA152F, ALA162F, ALA164F, ALA179D, ALA198D, ALA202D, ALA206D, ALA209D, ALA212D, ALA260F, ARG181D, ARG181F, ARG200D, ARG214D, ARG218D, ARG225D, ARG261F, ARG55D, ASN204D, ASN211D, ASN221D, ASP103D, ASP126D, ASP138F, ASP246F, CYS154D, CYS154F, CYS171F, CYS188D, GLN207D, GLN210D, GLU172F, GLU177D, GLU178D, GLU178F, GLU180D, GLU232F, GLU238F, GLU249F, GLY144F, GLY148F, GLY160D, GLY160F, GLY183D, GLY208D, GLY228F, GLY236F, GLY241F, GLY244F, GLY250F, HIS140F, HIS150F, HIS222D, ILE127D, ILE153D, ILE153F, ILE182D, ILE182F, ILE213D, LEU102D, LEU123D, LEU124D, LEU143F, LEU157D, LEU157F, LEU158D, LEU158F, LEU168F, LEU169F, LEU184D, LEU201D, LEU205D, LEU220D, LEU235F, LEU237F, LEU240F, LEU99D, LYS104D, LYS142F, LYS163F, LYS165F, LYS217D, MET161D, MET161F, MET226D, MET226F, PHE227D, PHE227F, PHE231F, PHE239F, PHE242F, PHE262F, PRO105D, PRO156D, PRO156F, PRO229F, PRO245F, SER128D, SER186D, SER219D, SER234F, THR141F, THR170F, THR187D, THR197D, THR216D, THR230F, THR233F, THR243F, TRP155D, TRP155F, TRP215D, TRP223D, TRP223F, TYR166F, TYR167F, TYR224D, TYR224F, VAL100D, VAL106D, VAL107D, VAL129D, VAL145F, VAL159D, VAL159F, VAL185D, VAL189D, VAL247F, VAL56D
• E-F: ARG85E, ARG85F, ARG93E, ARG93F, ASP246E, ASP246F, GLU232E, GLU232F, GLU238E, GLU238F, GLU83E, GLU83F, GLY144E, GLY228E, GLY228F, GLY236E, GLY236F, GLY241E, GLY241F, GLY244E, GLY244F, ILE86E, ILE86F, LEU235E, LEU235F, LEU237E, LEU237F, LEU240E, LEU240F, MET226E, MET226F, MET89E, MET89F, PHE227E, PHE227F, PHE231E, PHE231F, PHE239E, PHE239F, PHE242E, PHE242F, PRO229E, PRO229F, PRO245E, PRO245F, SER234E, SER234F, THR230E, THR230F, THR233E, THR233F, THR243E, THR243F, TYR82E, TYR82F, VAL145E, VAL145F, VAL247E, VAL247F