3PEA

crystal structure of enoyl-coa hydratase from bacillus anthracis str. 'ames ancestor'

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 121
  • Norm. En. per Res.: -3.1924
• Hub Node: B(4)

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	-37.0407	-38.455	-298.695	-374.1907	121	8	9	13860	3	25	26
A-C	-31.986	-22.0624	-288.422	-342.4704	122	24	9	14036	2	26	27
B-C	-30.7994	-35.8904	-315.463	-382.1527	121	9	9	14354	3	27	30
B-D	-17.3093	-6.4984	-95.8329	-119.6406	58	3	0	3542	2	28	35
B-E	-8.0741	-7.4212	-10.6763	-26.1716	13	1	0	392	2	10	8
B-F	0.0	0.0	-0.0014	-0.0014	2	0	0	4	0	2	2
C-D	-6.6609	4.4632	-13.2656	-15.4634	18	0	0	469	0	12	11
C-E	-8.1795	44.5816	-35.5495	0.8525	28	3	0	1787	1	17	12
D-E	-30.9206	-39.4952	-299.1	-369.5158	121	8	9	13944	3	24	25
D-F	-35.4244	-33.0468	-319.996	-388.4673	123	16	9	14608	3	26	27
E-F	-36.1257	-36.032	-314.123	-386.2807	121	10	9	14268	3	26	28

Interface residues

• A-B: ALA142B, ALA154B, ALA156B, ALA171A, ALA194A, ALA198A, ALA203A, ALA205A, ALA207A, ALA228B, ARG120A, ARG146A, ARG149A, ARG149B, ARG206A, ARG226B, ARG48A, ASN178A, ASP239B, ASP45A, CYS117A, CYS157B, GLN145B, GLN196A, GLN213A, GLN225B, GLN229B, GLN85B, GLU132B, GLU158B, GLU170B, GLU210A, GLU222B, GLU227B, GLU233B, GLU242B, GLU92A, GLY136B, GLY140B, GLY143B, GLY152B, GLY175A, GLY179A, GLY199A, GLY223B, GLY240B, GLY243B, GLY257B, HIS118A, HIS219A, HIS219B, ILE138B, ILE197A, ILE230B, ILE99A, LEU130B, LEU133B, LEU135B, LEU137B, LEU147B, LEU161B, LEU172A, LEU176A, LEU209A, LEU211A, LEU212A, LYS153B, LYS155B, LYS173A, LYS173B, LYS192A, LYS195A, LYS200A, LYS216A, LYS96A, PHE121A, PHE181A, PHE231B, PHE235B, PHE255B, PRO131B, PRO139B, PRO148B, PRO165B, PRO202A, PRO253B, PRO97A, SER116A, SER163B, SER201A, SER217A, SER217B, SER218A, SER218B, SER237B, SER254B, SER256B, THR134B, THR144B, THR162B, THR164B, THR204A, THR214A, THR215A, THR215B, TRP174A, TRP174B, TYR150A, TYR220A, TYR220B, TYR221A, TYR221B, VAL151B, VAL177A, VAL180A, VAL193A, VAL208A, VAL224B, VAL234B, VAL49A, VAL98A
• A-C: ALA142A, ALA154A, ALA156A, ALA171C, ALA194C, ALA198C, ALA203C, ALA205C, ALA207C, ALA228A, ARG120C, ARG146C, ARG149A, ARG149C, ARG206C, ARG226A, ARG48C, ASN178C, ASP239A, ASP45C, CYS117C, CYS157A, GLN145A, GLN196C, GLN213C, GLN225A, GLN229A, GLN85A, GLU132A, GLU158A, GLU170A, GLU210C, GLU222A, GLU227A, GLU233A, GLU242A, GLU92C, GLY136A, GLY140A, GLY143A, GLY152A, GLY175C, GLY179C, GLY199C, GLY223A, GLY240A, GLY243A, GLY257A, HIS118C, HIS219A, HIS219C, ILE138A, ILE197C, ILE230A, ILE99C, LEU130A, LEU133A, LEU135A, LEU137A, LEU147A, LEU161A, LEU172C, LEU176C, LEU209C, LEU211C, LEU212C, LYS153A, LYS155A, LYS173A, LYS173C, LYS192C, LYS195C, LYS200C, LYS216C, LYS252A, LYS93C, LYS96C, PHE121C, PHE181C, PHE231A, PHE235A, PHE255A, PRO131A, PRO139A, PRO148A, PRO165A, PRO202C, PRO253A, PRO97C, SER116C, SER163A, SER201C, SER217A, SER217C, SER218A, SER218C, SER237A, SER254A, SER256A, THR134A, THR144A, THR162A, THR164A, THR204C, THR214C, THR215C, TRP174A, TRP174C, TYR150C, TYR220A, TYR220C, TYR221A, TYR221C, VAL151A, VAL177C, VAL180C, VAL193C, VAL208C, VAL224A, VAL234A, VAL49C, VAL98C
• B-C: ALA142C, ALA154C, ALA156C, ALA171B, ALA194B, ALA198B, ALA203B, ALA205B, ALA207B, ALA228C, ARG120B, ARG146B, ARG149B, ARG149C, ARG206B, ARG226C, ARG48B, ASN178B, ASP239C, ASP45B, CYS117B, CYS157C, GLN145C, GLN196B, GLN213B, GLN225C, GLN229C, GLN85C, GLU132C, GLU158C, GLU170C, GLU210B, GLU222C, GLU227C, GLU233C, GLU242C, GLU92B, GLY136C, GLY140C, GLY143C, GLY152C, GLY175B, GLY179B, GLY199B, GLY223C, GLY240C, GLY243C, GLY257C, HIS118B, HIS219B, HIS219C, ILE138C, ILE197B, ILE230C, ILE99B, LEU130C, LEU133C, LEU135C, LEU137C, LEU147C, LEU161C, LEU172B, LEU176B, LEU209B, LEU211B, LEU212B, LYS153C, LYS155C, LYS173B, LYS173C, LYS192B, LYS195B, LYS200B, LYS216B, LYS252C, LYS96B, PHE121B, PHE181B, PHE231C, PHE235C, PHE255C, PRO131C, PRO139C, PRO148C, PRO165C, PRO202B, PRO253C, PRO97B, SER116B, SER163C, SER201B, SER217B, SER217C, SER218B, SER218C, SER237C, SER254C, SER256C, THR134C, THR144C, THR162C, THR164C, THR204B, THR214B, THR215B, TRP174B, TRP174C, TYR150B, TYR220B, TYR220C, TYR221B, TYR221C, VAL151C, VAL177B, VAL180B, VAL193B, VAL208B, VAL224C, VAL234C, VAL49B, VAL98B
• B-D: ALA14B, ALA228D, ALA81D, ARG206B, ARG226D, ARG48B, ARG8B, ARG90B, ASN46B, ASP33B, ASP39B, ASP44B, ASP45B, GLN213D, GLN225D, GLN229D, GLN29B, GLN40B, GLN82D, GLN85D, GLU10B, GLU210D, GLU222D, GLU233D, GLU36B, GLU42B, GLU79D, GLU89D, GLY223D, HIS12B, HIS219D, HIS32B, ILE13B, ILE38B, ILE47B, LEU2B, LEU37B, LEU83D, LYS216D, LYS3B, LYS43B, LYS93D, LYS96B, PRO202B, SER217D, SER218D, SER6B, THR214D, THR215D, THR35B, THR78D, TYR220D, TYR221D, VAL224D, VAL41B, VAL7B, VAL86D, VAL9B
• B-E: ARG226E, ARG48B, ASN46B, ASP11B, ASP44B, ASP45B, GLU10B, GLU222E, HIS12B, HIS219E, ILE47B, SER218E, VAL9B
• B-F: ARG8B, SER218F
• C-D: ALA203D, ALA207D, ARG206D, ARG241C, ASP239C, GLN213D, GLU210D, GLU233C, GLU238C, GLY257C, LEU211D, LYS43D, LYS93D, PHE255C, PRO202D, SER254C, SER256C, SER95D
• C-E: ALA228E, ALA245C, ALA246C, ALA74E, ARG226E, ARG251C, ASP239C, GLN225E, GLN229E, GLU222E, GLU227E, GLU233E, GLU238C, GLU242C, GLU249C, GLU73E, GLY232E, GLY257C, ILE230E, LYS250C, LYS252C, LYS75E, PHE255C, PRO253C, SER254C, SER256C, THR236E, THR78E
• D-E: ALA142E, ALA154E, ALA156E, ALA171D, ALA194D, ALA198D, ALA203D, ALA205D, ALA207D, ALA228E, ARG120D, ARG146D, ARG149D, ARG149E, ARG206D, ARG226E, ARG48D, ASN178D, ASP239E, ASP45D, CYS117D, CYS157E, GLN145E, GLN196D, GLN213D, GLN225E, GLN229E, GLU132E, GLU158E, GLU170E, GLU210D, GLU222E, GLU227E, GLU233E, GLU242E, GLU92D, GLY136E, GLY140E, GLY143E, GLY152E, GLY175D, GLY179D, GLY199D, GLY223E, GLY240E, GLY243E, GLY257E, HIS118D, HIS219D, HIS219E, ILE138E, ILE197D, ILE230E, ILE99D, LEU130E, LEU133E, LEU135E, LEU137E, LEU147E, LEU161E, LEU172D, LEU176D, LEU209D, LEU211D, LEU212D, LYS153E, LYS155E, LYS173D, LYS173E, LYS192D, LYS195D, LYS200D, LYS216D, LYS252E, LYS96D, PHE121D, PHE181D, PHE231E, PHE235E, PHE255E, PRO131E, PRO139E, PRO148E, PRO165E, PRO202D, PRO253E, PRO97D, SER116D, SER163E, SER201D, SER217D, SER217E, SER218D, SER218E, SER237E, SER254E, SER256E, THR134E, THR144E, THR162E, THR164E, THR204D, THR214D, THR215D, THR215E, TRP174D, TRP174E, TYR150D, TYR220D, TYR220E, TYR221D, TYR221E, VAL151E, VAL177D, VAL180D, VAL193D, VAL208D, VAL224E, VAL234E, VAL49D, VAL98D
• D-F: ALA142D, ALA154D, ALA156D, ALA171F, ALA194F, ALA198F, ALA203F, ALA205F, ALA207F, ALA228D, ARG120F, ARG146F, ARG149D, ARG149F, ARG206F, ARG226D, ARG48F, ASN178F, ASP239D, ASP45F, CYS117F, CYS157D, GLN145D, GLN196F, GLN213F, GLN225D, GLN229D, GLN85D, GLU132D, GLU158D, GLU170D, GLU210F, GLU222D, GLU227D, GLU233D, GLU242D, GLU92F, GLY136D, GLY140D, GLY143D, GLY152D, GLY175F, GLY179F, GLY199F, GLY223D, GLY240D, GLY243D, GLY257D, HIS118F, HIS12F, HIS219D, HIS219F, ILE138D, ILE197F, ILE230D, ILE99F, LEU130D, LEU133D, LEU135D, LEU137D, LEU147D, LEU161D, LEU172F, LEU176F, LEU209F, LEU211F, LEU212F, LYS153D, LYS155D, LYS173D, LYS173F, LYS192F, LYS195F, LYS200F, LYS216F, LYS252D, LYS93F, LYS96F, PHE121F, PHE181F, PHE231D, PHE235D, PHE255D, PRO131D, PRO139D, PRO148D, PRO165D, PRO202F, PRO253D, PRO97F, SER116F, SER163D, SER201F, SER217D, SER217F, SER218D, SER218F, SER237D, SER254D, SER256D, THR134D, THR144D, THR162D, THR164D, THR204F, THR214F, THR215F, TRP174D, TRP174F, TYR150F, TYR220D, TYR220F, TYR221D, TYR221F, VAL151D, VAL177F, VAL180F, VAL193F, VAL208F, VAL224D, VAL234D, VAL49F, VAL98F
• E-F: ALA142F, ALA154F, ALA156F, ALA171E, ALA194E, ALA198E, ALA203E, ALA205E, ALA207E, ALA228F, ARG120E, ARG146E, ARG149E, ARG149F, ARG206E, ARG226F, ARG48E, ASN178E, ASP239F, ASP45E, CYS117E, CYS157F, GLN145F, GLN196E, GLN213E, GLN225F, GLN229F, GLN85F, GLU132F, GLU158F, GLU170F, GLU210E, GLU222F, GLU227F, GLU233F, GLU238F, GLU242F, GLU92E, GLY136F, GLY140F, GLY143F, GLY152F, GLY175E, GLY179E, GLY199E, GLY223F, GLY240F, GLY243F, GLY257F, HIS118E, HIS219E, HIS219F, ILE138F, ILE197E, ILE230F, ILE99E, LEU130F, LEU133F, LEU135F, LEU137F, LEU147F, LEU161F, LEU172E, LEU176E, LEU209E, LEU211E, LEU212E, LYS153F, LYS155F, LYS173E, LYS173F, LYS192E, LYS195E, LYS200E, LYS216E, LYS96E, PHE121E, PHE181E, PHE231F, PHE235F, PHE255F, PRO131F, PRO139F, PRO148F, PRO165F, PRO202E, PRO253F, PRO97E, SER116E, SER163F, SER201E, SER217E, SER217F, SER218E, SER218F, SER237F, SER254F, SER256F, THR134F, THR144F, THR162F, THR164F, THR204E, THR214E, THR215E, TRP174E, TRP174F, TYR150E, TYR220E, TYR220F, TYR221E, TYR221F, VAL151F, VAL177E, VAL180E, VAL193E, VAL208E, VAL224F, VAL234F, VAL49E, VAL98E