3KQF

1.8 angstrom resolution crystal structure of enoyl-coa hydratase from bacillus anthracis.

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 167
  • Norm. En. per Res.: -4.3798
• 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	-67.9284	-90.5589	-522.238	-680.7253	161	15	24	21925	3	48	52
A-C	-96.26	-79.8919	-555.271	-731.4229	167	22	27	23220	3	51	52
A-D	0.0	-3.2816	-3.4732	-6.7548	44	0	0	398	0	29	20
A-E	0.0	25.6513	-20.555	5.0963	12	0	0	699	0	4	4
A-F	-5.0964	-3.6829	-88.1389	-96.9181	62	2	1	3771	1	26	22
B-C	-65.0095	-77.8244	-551.884	-694.718	170	15	29	23125	6	53	57
B-D	0.0	27.2268	-20.4469	6.7799	12	0	0	717	0	4	4
B-E	0.0	-7.9317	-69.0668	-76.9985	60	1	1	3470	0	25	22
B-F	0.0	-7.5551	-1.8229	-9.378	28	0	0	178	0	21	13
C-D	0.0	-7.666	-71.4727	-79.1387	60	1	1	3677	1	25	22
C-E	0.0	-7.5399	-2.1967	-9.7366	30	0	0	203	0	22	14
C-F	0.0	23.3988	-18.3603	5.0385	12	0	0	692	0	4	4
D-E	-64.6921	-81.8812	-511.598	-658.1714	158	12	24	21704	2	47	52
D-F	-75.2776	-60.9409	-533.652	-669.8705	168	14	27	22836	3	51	53
E-F	-77.1109	-69.4744	-556.449	-703.0343	170	29	29	23625	4	52	57

Interface residues

• A-B: ALA120A, ALA120B, ALA140B, ALA145B, ALA160B, ALA198A, ALA202A, ALA208A, ALA212A, ALA215A, ALA234A, ALA250A, ALA68B, ALA74B, ALA84B, ARG124A, ARG150A, ARG150B, ARG153A, ARG153B, ARG159B, ARG168B, ARG169B, ARG210A, ARG244A, ARG73B, ARG82B, ARG89B, ASN204A, ASN218A, ASN218B, ASN77B, ASP122A, ASP223A, ASP243A, CYS121A, GLN100A, GLN149B, GLN221A, GLN221B, GLN229A, GLN233A, GLN249A, GLN80B, GLN97A, GLN97B, GLU116B, GLU136B, GLU162B, GLU174B, GLU177A, GLU177B, GLU182A, GLU196A, GLU199A, GLU214A, GLU231A, GLU236A, GLU246A, GLU262A, GLU78B, GLU79B, GLU93B, GLU96A, GLU96B, GLY144B, GLY146B, GLY147B, GLY156A, GLY156B, GLY158B, GLY167B, GLY179A, GLY205A, GLY219A, GLY227A, GLY237A, GLY247A, GLY261A, HIS225A, HIS240A, ILE103A, ILE125A, ILE141B, ILE142B, ILE155A, ILE155B, ILE164B, ILE197A, ILE201A, ILE207A, ILE216A, ILE220A, ILE220B, ILE239A, ILE88B, LEU111B, LEU119A, LEU119B, LEU134B, LEU139B, LEU151B, LEU154A, LEU154B, LEU163B, LEU180A, LEU211A, LEU224A, LEU224B, LEU228A, LEU245A, LEU248A, LEU70B, LEU98A, LYS161B, LYS176A, LYS193A, LYS200A, LYS213A, LYS232A, LYS242A, LYS252A, LYS260A, PHE123A, PHE183A, PHE251A, PRO101A, PRO143B, PRO152B, PRO206A, PRO257A, PRO99A, SER203A, SER217A, SER217B, SER86B, THR135B, THR137B, THR138B, THR148B, THR166B, THR226A, THR241A, THR256A, THR90B, TYR165B, TYR178B, TYR235A, TYR259A, VAL102A, VAL157A, VAL157B, VAL181A, VAL184A, VAL209A, VAL222A, VAL222B, VAL238A, VAL53A, VAL81B, VAL85B
• A-C: ALA120A, ALA120C, ALA140A, ALA145A, ALA160A, ALA198C, ALA202C, ALA208C, ALA212C, ALA215C, ALA234C, ALA250C, ALA66A, ALA68A, ALA74A, ALA84A, ARG124C, ARG150A, ARG150C, ARG153A, ARG153C, ARG159A, ARG168A, ARG169A, ARG210C, ARG244C, ARG52C, ARG73A, ARG82A, ARG89A, ASN204C, ASN218A, ASN218C, ASN77A, ASP122C, ASP223C, ASP243C, ASP69A, CYS121C, GLN100C, GLN149A, GLN221A, GLN221C, GLN229C, GLN233C, GLN249C, GLN80A, GLN97A, GLN97C, GLU116A, GLU136A, GLU162A, GLU174A, GLU177A, GLU177C, GLU182C, GLU196C, GLU199C, GLU214C, GLU231C, GLU236C, GLU246C, GLU262C, GLU72A, GLU78A, GLU79A, GLU93A, GLU96A, GLU96C, GLY144A, GLY146A, GLY147A, GLY156A, GLY156C, GLY158A, GLY167A, GLY179C, GLY205C, GLY219C, GLY227C, GLY237C, GLY247C, GLY261C, GLY75A, HIS225C, HIS240C, HIS83A, ILE103C, ILE141A, ILE142A, ILE155A, ILE155C, ILE164A, ILE170A, ILE197C, ILE201C, ILE207C, ILE216C, ILE220A, ILE220C, ILE239C, ILE88A, LEU119A, LEU119C, LEU134A, LEU139A, LEU151A, LEU154A, LEU154C, LEU163A, LEU180C, LEU211C, LEU224A, LEU224C, LEU228C, LEU245C, LEU248C, LEU70A, LYS161A, LYS161C, LYS176C, LYS193C, LYS200C, LYS213C, LYS232C, LYS242C, LYS252C, LYS254C, LYS260C, LYS71A, PHE123C, PHE183C, PHE251C, PRO101C, PRO143A, PRO152A, PRO206C, PRO257C, PRO99C, SER203C, SER217A, SER217C, SER86A, THR135A, THR137A, THR138A, THR148A, THR166A, THR226C, THR241C, THR256C, THR90A, TYR165A, TYR178A, TYR235C, TYR259C, VAL102C, VAL157A, VAL181C, VAL184C, VAL209C, VAL222A, VAL222C, VAL238C, VAL53C, VAL81A, VAL85A
• A-D: ALA49A, ALA49D, ARG210A, ARG210D, ARG82A, ARG82D, ARG89A, ASN46A, ASN46D, GLN233A, GLN233D, GLN97A, GLN97D, GLU214D, GLU262A, GLU262D, GLU47A, GLU47D, GLU78A, GLU78D, GLU79A, GLU79D, GLU93A, GLU93D, GLY237A, GLY237D, GLY261A, GLY261D, HIS240A, HIS83A, HIS83D, ILE142A, ILE142D, ILE207A, ILE207D, LEU211A, LEU211D, LYS242A, SER86A, SER86D, THR241A, THR241D, THR90A, THR90D
• A-E: ASP223A, ASP223E, GLN229A, GLN229E, HIS225A, HIS225E, LEU224A, LEU224E, THR226A, THR226E, VAL222A, VAL222E
• A-F: ALA215A, ALA215F, ALA234A, ALA234F, ARG210A, ASN218A, ASN218F, ASN46A, ASP223A, ASP223F, GLN221A, GLN221F, GLN229A, GLN229F, GLN233A, GLN233F, GLN97A, GLN97F, GLU214A, GLU214F, GLU231A, GLU231F, GLU236A, GLU236F, GLU93A, GLU93F, GLU96F, GLY219A, GLY219F, GLY227A, GLY227F, GLY237A, GLY237F, HIS225A, HIS225F, HIS240A, HIS240F, ILE207A, ILE207F, ILE220A, ILE220F, ILE239F, LEU211A, LEU211F, LEU228A, LEU228F, LYS232A, LYS232F, LYS242A, LYS242F, PRO99A, SER217A, SER217F, THR226A, THR226F, THR241A, TYR235A, TYR235F, VAL222A, VAL222F, VAL238A, VAL238F
• B-C: ALA120B, ALA120C, ALA140C, ALA145C, ALA160C, ALA175B, ALA198B, ALA202B, ALA208B, ALA212B, ALA215B, ALA234B, ALA250B, ALA66C, ALA68C, ALA74C, ALA84C, ARG124B, ARG150B, ARG150C, ARG153B, ARG153C, ARG159C, ARG168C, ARG169C, ARG210B, ARG244B, ARG52B, ARG73C, ARG82C, ARG89C, ASN204B, ASN218B, ASN218C, ASN77C, ASP122B, ASP223B, ASP223C, ASP243B, ASP69C, CYS121B, GLN100B, GLN149C, GLN221B, GLN221C, GLN229B, GLN233B, GLN249B, GLN80C, GLN97B, GLN97C, GLU116C, GLU136C, GLU162C, GLU174C, GLU177B, GLU177C, GLU182B, GLU196B, GLU199B, GLU214B, GLU231B, GLU236B, GLU246B, GLU262B, GLU72C, GLU78C, GLU79C, GLU93C, GLU96B, GLU96C, GLY144C, GLY146C, GLY147C, GLY156B, GLY156C, GLY158C, GLY167C, GLY179B, GLY205B, GLY219B, GLY227B, GLY237B, GLY247B, GLY261B, GLY75C, HIS225B, HIS240B, HIS83C, ILE103B, ILE141C, ILE142C, ILE155B, ILE155C, ILE164C, ILE170C, ILE197B, ILE201B, ILE207B, ILE216B, ILE220B, ILE220C, ILE239B, ILE88C, LEU111C, LEU119B, LEU119C, LEU134C, LEU139C, LEU151C, LEU154B, LEU154C, LEU163C, LEU180B, LEU211B, LEU224B, LEU224C, LEU228B, LEU245B, LEU248B, LEU70C, LYS161B, LYS161C, LYS176B, LYS200B, LYS213B, LYS232B, LYS242B, LYS252B, LYS260B, LYS71C, PHE123B, PHE183B, PHE251B, PRO101B, PRO143C, PRO152C, PRO206B, PRO257B, PRO99B, SER203B, SER217B, SER217C, SER86C, THR135C, THR137C, THR138C, THR148C, THR166C, THR226B, THR241B, THR90C, TYR165C, TYR178B, TYR178C, TYR235B, TYR259B, VAL102B, VAL157B, VAL157C, VAL181B, VAL184B, VAL209B, VAL222B, VAL222C, VAL238B, VAL53B, VAL81C, VAL85C, VAL95B
• B-D: ASP223B, ASP223D, GLN229B, GLN229D, HIS225B, HIS225D, LEU224B, LEU224D, THR226B, THR226D, VAL222B, VAL222D
• B-E: ALA215B, ALA215E, ALA234B, ALA234E, ASN218B, ASN218E, ASN46B, ASN46E, ASP223B, ASP223E, GLN221B, GLN221E, GLN229B, GLN229E, GLN233B, GLN233E, GLN97B, GLN97E, GLU214B, GLU214E, GLU231B, GLU231E, GLU236B, GLU236E, GLU262E, GLU93B, GLU93E, GLU96B, GLU96E, GLY219B, GLY219E, GLY227B, GLY227E, GLY237B, GLY237E, HIS225B, HIS225E, HIS240B, HIS240E, ILE207B, ILE207E, ILE220B, ILE220E, LEU211B, LEU211E, LYS232B, LYS232E, LYS242B, PRO99B, PRO99E, SER217B, SER217E, THR226B, THR226E, TYR235B, TYR235E, VAL222B, VAL222E, VAL238B, VAL238E
• B-F: ALA49B, ALA49F, ARG82B, ARG82F, ASN46B, ASN46F, GLN233B, GLN233F, GLN97B, GLN97F, GLU262B, GLU47B, GLU47F, GLU79B, GLU79F, GLU93B, GLU93F, HIS83B, HIS83F, ILE142B, ILE142F, ILE207B, ILE207F, SER86B, SER86F, THR43B, THR43F, THR90F
• C-D: ALA215C, ALA215D, ALA234C, ALA234D, ASN218C, ASN218D, ASN46D, ASP223C, ASP223D, GLN221C, GLN221D, GLN229C, GLN229D, GLN233C, GLN233D, GLN97C, GLN97D, GLU214C, GLU214D, GLU231C, GLU231D, GLU236C, GLU236D, GLU262D, GLU93C, GLU93D, GLU96C, GLU96D, GLY219C, GLY219D, GLY227C, GLY227D, GLY237C, GLY237D, HIS225C, HIS225D, HIS240C, HIS240D, ILE207D, ILE220C, ILE220D, LEU211C, LEU211D, LEU228C, LEU228D, LYS232C, LYS232D, LYS242D, PRO99D, SER217C, SER217D, THR226C, THR226D, THR241D, TYR235C, TYR235D, VAL222C, VAL222D, VAL238C, VAL238D
• C-E: ALA49C, ALA49E, ARG210E, ARG82C, ARG82E, ASN46C, ASN46E, GLN233C, GLN233E, GLN97C, GLN97E, GLU262E, GLU47C, GLU47E, GLU48E, GLU79C, GLU79E, GLU93C, GLU93E, GLY261E, HIS83C, HIS83E, ILE142C, ILE142E, ILE207C, ILE207E, SER86C, SER86E, THR43C, THR43E
• C-F: ASP223C, ASP223F, GLN229C, GLN229F, HIS225C, HIS225F, LEU224C, LEU224F, THR226C, THR226F, VAL222C, VAL222F
• D-E: ALA120D, ALA120E, ALA140E, ALA145E, ALA160E, ALA198D, ALA202D, ALA208D, ALA212D, ALA215D, ALA234D, ALA250D, ALA68E, ALA74E, ARG124D, ARG150D, ARG150E, ARG153D, ARG153E, ARG159E, ARG168E, ARG169E, ARG210D, ARG244D, ARG73E, ARG82E, ARG89E, ASN204D, ASN218D, ASN218E, ASN77E, ASP122D, ASP223D, ASP243D, CYS121D, GLN100D, GLN149E, GLN221D, GLN221E, GLN229D, GLN233D, GLN249D, GLN97D, GLN97E, GLU116E, GLU136E, GLU162E, GLU174E, GLU177D, GLU177E, GLU182D, GLU196D, GLU199D, GLU214D, GLU231D, GLU236D, GLU246D, GLU262D, GLU78E, GLU79E, GLU93E, GLU96D, GLU96E, GLY144E, GLY146E, GLY147E, GLY156D, GLY156E, GLY158E, GLY167E, GLY179D, GLY205D, GLY219D, GLY227D, GLY237D, GLY247D, GLY261D, HIS225D, HIS240D, ILE103D, ILE125D, ILE141E, ILE142E, ILE155D, ILE155E, ILE164E, ILE197D, ILE201D, ILE207D, ILE216D, ILE220D, ILE220E, ILE239D, ILE88E, LEU111E, LEU119D, LEU119E, LEU134E, LEU139E, LEU151E, LEU154D, LEU154E, LEU163E, LEU180D, LEU211D, LEU224D, LEU224E, LEU228D, LEU245D, LEU248D, LEU70E, LYS161E, LYS176D, LYS193D, LYS200D, LYS213D, LYS232D, LYS242D, LYS252D, LYS260D, LYS71E, PHE123D, PHE183D, PHE251D, PRO101D, PRO143E, PRO152E, PRO206D, PRO257D, PRO99D, SER203D, SER217D, SER217E, SER86E, THR135E, THR137E, THR138E, THR148E, THR166E, THR226D, THR241D, THR90E, TYR165E, TYR178E, TYR235D, TYR259D, VAL102D, VAL157D, VAL157E, VAL181D, VAL184D, VAL209D, VAL222D, VAL222E, VAL238D, VAL53D, VAL81E, VAL85E
• D-F: ALA120D, ALA120F, ALA140D, ALA145D, ALA160D, ALA198F, ALA202F, ALA208F, ALA212F, ALA215F, ALA234F, ALA250F, ALA66D, ALA68D, ALA74D, ALA84D, ARG124F, ARG150D, ARG150F, ARG153D, ARG153F, ARG159D, ARG168D, ARG210F, ARG244F, ARG52F, ARG73D, ARG82D, ARG89D, ASN204F, ASN218D, ASN218F, ASN77D, ASP122F, ASP223F, ASP243F, ASP69D, CYS121F, GLN100F, GLN149D, GLN221D, GLN221F, GLN229F, GLN233F, GLN249F, GLN80D, GLN97D, GLN97F, GLU116D, GLU136D, GLU162D, GLU174D, GLU177D, GLU177F, GLU182F, GLU196F, GLU199F, GLU214F, GLU231F, GLU236F, GLU246F, GLU262F, GLU72D, GLU78D, GLU79D, GLU93D, GLU96D, GLU96F, GLY144D, GLY146D, GLY147D, GLY156D, GLY156F, GLY158D, GLY167D, GLY179F, GLY205F, GLY219F, GLY227F, GLY237F, GLY247F, GLY261F, GLY75D, HIS225F, HIS240F, HIS83D, ILE103F, ILE125F, ILE141D, ILE142D, ILE155D, ILE155F, ILE164D, ILE170D, ILE197F, ILE201F, ILE207F, ILE216F, ILE220D, ILE220F, ILE239F, ILE88D, LEU119D, LEU119F, LEU134D, LEU139D, LEU151D, LEU154D, LEU154F, LEU163D, LEU180F, LEU211F, LEU224D, LEU224F, LEU228F, LEU245F, LEU248F, LEU70D, LEU98F, LYS161D, LYS176F, LYS193F, LYS200F, LYS213F, LYS232F, LYS242F, LYS252F, LYS254F, LYS260F, LYS71D, PHE123F, PHE183F, PHE251F, PRO101F, PRO143D, PRO152D, PRO206F, PRO257F, PRO99F, SER203F, SER217D, SER217F, SER86D, THR135D, THR137D, THR138D, THR148D, THR166D, THR226F, THR241F, THR256F, THR90D, TYR165D, TYR178D, TYR235F, TYR259F, VAL102F, VAL157D, VAL157F, VAL181F, VAL184F, VAL209F, VAL222D, VAL222F, VAL238F, VAL53F, VAL81D, VAL85D
• E-F: ALA120E, ALA120F, ALA140F, ALA145F, ALA160F, ALA198E, ALA202E, ALA208E, ALA212E, ALA215E, ALA234E, ALA250E, ALA66F, ALA68F, ALA74F, ALA84F, ARG124E, ARG150E, ARG150F, ARG153E, ARG153F, ARG159F, ARG168F, ARG169F, ARG210E, ARG244E, ARG73F, ARG82F, ARG89F, ASN204E, ASN218E, ASN218F, ASN77F, ASP122E, ASP223E, ASP223F, ASP243E, ASP69F, CYS121E, GLN100E, GLN149F, GLN221E, GLN221F, GLN229E, GLN233E, GLN249E, GLN80F, GLN97E, GLN97F, GLU116F, GLU136F, GLU162F, GLU174F, GLU177E, GLU177F, GLU182E, GLU196E, GLU199E, GLU214E, GLU231E, GLU236E, GLU246E, GLU262E, GLU72F, GLU78F, GLU79F, GLU93F, GLU96E, GLU96F, GLY144F, GLY146F, GLY147F, GLY156E, GLY156F, GLY158F, GLY167F, GLY179E, GLY205E, GLY219E, GLY227E, GLY237E, GLY247E, GLY261E, GLY75F, HIS225E, HIS240E, HIS83F, ILE103E, ILE125E, ILE141F, ILE142F, ILE155E, ILE155F, ILE164F, ILE170F, ILE197E, ILE201E, ILE207E, ILE216E, ILE220E, ILE220F, ILE239E, ILE88F, LEU111F, LEU119E, LEU119F, LEU134F, LEU139F, LEU151F, LEU154E, LEU154F, LEU163F, LEU180E, LEU211E, LEU224E, LEU224F, LEU228E, LEU245E, LEU248E, LEU70F, LEU98E, LYS161E, LYS161F, LYS176E, LYS200E, LYS213E, LYS232E, LYS242E, LYS252E, LYS260E, LYS71F, PHE123E, PHE183E, PHE251E, PRO101E, PRO143F, PRO152F, PRO206E, PRO257E, PRO99E, SER203E, SER217E, SER217F, SER86F, THR135F, THR137F, THR138F, THR148F, THR166F, THR226E, THR241E, THR90F, TYR165F, TYR178E, TYR178F, TYR235E, TYR259E, VAL102E, VAL157E, VAL157F, VAL181E, VAL184E, VAL209E, VAL222E, VAL222F, VAL238E, VAL53E, VAL81F, VAL85F, VAL95E