3ISA

crystal structure of putative enoyl-coa hydratase/isomerase from bordetella parapertussis

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 79
  • Norm. En. per Res.: -3.9211
• Hub Node: A(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-C	0.0	-70.3432	-239.42	-309.7632	79	3	17	9501	4	31	35
A-D	-19.2943	-14.6901	-143.606	-177.5904	77	2	10	7592	0	30	25
A-E	0.0	0.0	55.9191	55.9191	18	16	0	350	0	7	6
A-F	-16.6868	-26.5788	-143.282	-186.5476	76	3	10	7423	0	27	23
B-C	-16.8778	-26.3411	-142.786	-186.0049	76	2	10	7448	0	27	22
B-D	0.0	-67.4491	-240.675	-308.1241	80	1	17	9529	4	29	34
B-E	-11.4968	-54.4296	-138.448	-204.3744	74	2	9	7247	2	30	25
B-F	0.0	0.0	-0.7035	-0.7035	9	0	0	46	0	8	6
C-D	0.0	0.0	-0.1469	-0.1469	6	0	0	24	0	7	6
C-E	-21.8449	-83.0803	-144.047	-248.9722	75	2	9	7490	3	27	23
D-F	-17.7862	-48.1354	-145.363	-211.2846	76	3	9	7540	0	30	29
E-F	0.0	-65.6141	-241.738	-307.3521	80	1	17	9585	4	29	33

Interface residues

• A-C: ALA220A, ALA220C, ALA223A, ALA223C, ALA224A, ALA224C, ALA226A, ALA226C, ALA229A, ALA229C, ALA230A, ALA230C, ARG146A, ARG146C, ARG227A, ARG227C, ARG84A, ARG84C, ARG87A, ARG87C, ARG94A, ARG94C, ASP216A, ASP216C, ASP218A, ASP218C, ASP219A, ASP219C, ASP221A, ASP221C, ASP42A, ASP42C, ASP80A, ASP80C, GLN231A, GLN231C, GLN76A, GLN76C, GLN93A, GLN93C, GLU38A, GLU38C, GLU78A, GLU78C, GLU89A, GLU89C, GLY233A, GLY233C, GLY79A, GLY79C, HIS217A, HIS217C, ILE41A, ILE41C, LEU222A, LEU222C, LEU225A, LEU225C, LEU81A, LEU81C, LEU82A, LEU82C, LEU83A, LEU83C, LYS235C, MET85A, MET85C, MET90A, MET90C, PHE234A, PHE234C, PRO232A, PRO232C, SER228A, SER228C, SER77A, SER77C, VAL86A, VAL86C
• A-D: ALA154A, ALA157A, ALA164A, ALA193D, ALA194D, ALA197D, ALA198D, ALA200D, ALA204D, ALA220A, ALA224A, ARG124D, ARG133A, ARG146A, ARG147A, ARG149A, ARG165A, ARG179D, ARG206D, ARG211D, ARG214D, ARG227A, ARG237A, ASP150A, ASP150D, ASP155A, ASP202D, ASP215D, ASP216D, ASP221A, CYS121D, GLN156A, GLN231A, GLN244A, GLU196D, GLY136A, GLY140A, GLY144A, GLY153A, GLY162A, GLY176D, HIS210D, HIS217A, ILE151D, ILE160A, LEU101D, LEU137A, LEU141A, LEU143A, LEU158A, LEU161A, LEU201D, LEU209D, LEU213D, LEU225A, LYS122D, LYS138A, MET134A, PHE139A, PHE148A, PHE177D, PRO135A, SER100D, SER159A, SER163A, SER228A, THR102D, THR145A, THR199D, THR205D, THR208D, TRP123D, TYR125D, VAL142A, VAL152A, VAL178D, VAL212D
• A-E: ALA31A, ALA66A, ARG211A, ARG211E, ARG25A, ARG29A, ASN30A, ASP219A, ASP219E, ASP69A, GLU27A, HIS4E, LYS28A, PHE70A, PRO26A, THR71A, VAL212A, VAL212E
• A-F: ALA154F, ALA157F, ALA164F, ALA193A, ALA194A, ALA197A, ALA198A, ALA200A, ALA204A, ALA220F, ALA224F, ARG124A, ARG133F, ARG146F, ARG147F, ARG149F, ARG165F, ARG179A, ARG206A, ARG211A, ARG214A, ARG227F, ARG237F, ASP150A, ASP150F, ASP155F, ASP202A, ASP215A, ASP216A, ASP221F, CYS121A, GLN156F, GLN231F, GLN244F, GLU196A, GLY136F, GLY140F, GLY144F, GLY153F, GLY162F, GLY176A, HIS210A, HIS217F, ILE151A, ILE160F, LEU101A, LEU137F, LEU141F, LEU143F, LEU158F, LEU161F, LEU201A, LEU209A, LEU213A, LEU225F, LYS122A, LYS138F, MET134F, PHE139F, PHE148F, PHE177A, PRO135F, SER100A, SER159F, SER163F, SER228F, THR102A, THR145F, THR199A, THR205A, THR208A, TRP123A, VAL142F, VAL152F, VAL178A, VAL212A
• B-C: ALA154B, ALA157B, ALA164B, ALA193C, ALA197C, ALA198C, ALA200C, ALA204C, ALA220B, ALA223B, ALA224B, ARG124C, ARG133B, ARG146B, ARG147B, ARG149B, ARG165B, ARG179C, ARG206C, ARG211C, ARG214C, ARG227B, ARG237B, ASP150B, ASP150C, ASP155B, ASP202C, ASP215C, ASP216C, ASP221B, ASP240B, CYS121C, GLN156B, GLN231B, GLN244B, GLU196C, GLY136B, GLY140B, GLY144B, GLY153B, GLY162B, GLY176C, HIS210C, HIS217B, ILE151C, ILE160B, LEU101C, LEU137B, LEU141B, LEU143B, LEU158B, LEU161B, LEU201C, LEU209C, LEU213C, LEU225B, LYS122C, LYS138B, MET134B, PHE139B, PHE148B, PRO135B, SER100C, SER159B, SER163B, SER228B, THR102C, THR145B, THR199C, THR205C, THR208C, TRP123C, VAL142B, VAL152B, VAL178C, VAL212C
• B-D: ALA220B, ALA220D, ALA223B, ALA223D, ALA224B, ALA224D, ALA226B, ALA226D, ALA229B, ALA229D, ALA230B, ALA230D, ARG146B, ARG146D, ARG227B, ARG227D, ARG237B, ARG237D, ARG84B, ARG84D, ARG87B, ARG87D, ARG94B, ARG94D, ASP216B, ASP216D, ASP218B, ASP218D, ASP219B, ASP219D, ASP221B, ASP221D, ASP42B, ASP42D, ASP80B, ASP80D, GLN231B, GLN231D, GLN76B, GLN76D, GLN93B, GLN93D, GLU38B, GLU38D, GLU78B, GLU78D, GLU89B, GLU89D, GLY233B, GLY233D, GLY79B, GLY79D, HIS217B, HIS217D, ILE41B, ILE41D, LEU222B, LEU222D, LEU225B, LEU225D, LEU81B, LEU81D, LEU82B, LEU82D, LEU83B, LEU83D, MET85B, MET85D, MET90B, MET90D, PHE234B, PHE234D, PRO232B, PRO232D, SER228B, SER228D, SER77B, SER77D, VAL86B, VAL86D
• B-E: ALA154E, ALA157E, ALA164E, ALA197B, ALA198B, ALA200B, ALA204B, ALA220E, ALA223E, ALA224E, ARG124B, ARG146E, ARG147E, ARG149E, ARG165E, ARG179B, ARG206B, ARG211B, ARG214B, ARG227E, ARG237E, ASP150B, ASP150E, ASP155E, ASP202B, ASP215B, ASP216B, ASP221E, ASP240E, CYS121B, GLN156E, GLN231E, GLN244E, GLU196B, GLY136E, GLY140E, GLY144E, GLY153E, GLY162E, GLY176B, HIS210B, HIS217E, ILE151B, ILE160E, LEU101B, LEU137E, LEU141E, LEU143E, LEU158E, LEU161E, LEU201B, LEU209B, LEU213B, LEU225E, LYS122B, LYS138E, MET134E, PHE139E, PHE148E, PRO135E, SER100B, SER159E, SER163E, SER228E, THR102B, THR145E, THR199B, THR205B, THR208B, TRP123B, VAL142E, VAL152E, VAL178B, VAL212B
• B-F: ARG211B, ARG211F, ASP218B, ASP219B, ASP219F, HIS4B, HIS4F, VAL212B, VAL212F
• C-D: ARG211C, ARG211D, ASP219C, ASP219D, VAL212C, VAL212D
• C-E: ALA154C, ALA157C, ALA164C, ALA193E, ALA197E, ALA198E, ALA200E, ALA204E, ALA220C, ALA223C, ALA224C, ARG124E, ARG133C, ARG146C, ARG147C, ARG149C, ARG165C, ARG179E, ARG206E, ARG211E, ARG214E, ARG227C, ARG237C, ASP150C, ASP150E, ASP155C, ASP202E, ASP215E, ASP216E, ASP221C, CYS121E, GLN156C, GLN231C, GLU196E, GLY136C, GLY140C, GLY144C, GLY153C, GLY162C, GLY176E, HIS210E, HIS217C, ILE151E, ILE160C, LEU101E, LEU137C, LEU141C, LEU143C, LEU158C, LEU161C, LEU201E, LEU209E, LEU213E, LEU225C, LYS122E, LYS138C, MET134C, PHE139C, PHE148C, PRO135C, PRO203E, SER100E, SER159C, SER163C, SER228C, THR102E, THR145C, THR199E, THR205E, THR208E, TRP123E, VAL142C, VAL152C, VAL178E, VAL212E
• D-F: ALA154D, ALA157D, ALA164D, ALA193F, ALA194F, ALA197F, ALA198F, ALA200F, ALA204F, ALA220D, ALA223D, ALA224D, ARG124F, ARG133D, ARG146D, ARG147D, ARG149D, ARG165D, ARG179F, ARG206F, ARG211F, ARG214F, ARG227D, ARG237D, ASP150D, ASP150F, ASP155D, ASP202F, ASP215F, ASP216F, ASP221D, CYS121F, GLN156D, GLN231D, GLU196F, GLY136D, GLY140D, GLY144D, GLY153D, GLY162D, GLY176F, HIS210F, HIS217D, ILE151F, ILE160D, LEU101F, LEU137D, LEU141D, LEU143D, LEU158D, LEU161D, LEU201F, LEU209F, LEU213F, LEU225D, LYS122F, LYS138D, MET134D, PHE139D, PHE148D, PHE177F, PRO135D, SER100F, SER159D, SER163D, SER228D, THR102F, THR145D, THR199F, THR205F, THR208F, TRP123F, VAL142D, VAL152D, VAL178F, VAL212F
• E-F: ALA220E, ALA220F, ALA223E, ALA223F, ALA224E, ALA224F, ALA226E, ALA226F, ALA229E, ALA229F, ALA230E, ALA230F, ARG146E, ARG146F, ARG227E, ARG227F, ARG237E, ARG237F, ARG84E, ARG84F, ARG87E, ARG87F, ARG94E, ARG94F, ASP216E, ASP216F, ASP218E, ASP218F, ASP219E, ASP219F, ASP221E, ASP221F, ASP42E, ASP42F, ASP80E, ASP80F, GLN231E, GLN231F, GLN76E, GLN76F, GLN93E, GLN93F, GLU38E, GLU38F, GLU78E, GLU78F, GLU89E, GLU89F, GLY233E, GLY233F, GLY79E, GLY79F, HIS217E, HIS217F, ILE41E, ILE41F, LEU222E, LEU222F, LEU225E, LEU225F, LEU81E, LEU81F, LEU82E, LEU82F, LEU83E, LEU83F, MET85E, MET85F, MET90E, MET90F, PHE234E, PHE234F, PRO232E, PRO232F, SER228E, SER228F, SER77E, SER77F, VAL86E, VAL86F