3TRR

crystal structure of a probable enoyl-coa hydratase/isomerase from mycobacterium abscessus

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: D-F
  • Int. Res.: 136
  • Norm. En. per Res.: -3.4317
• 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	-24.0192	-37.3328	-395.586	-456.938	139	7	15	16611	3	24	20
A-C	-24.1322	-47.578	-397.813	-469.5232	143	8	18	16816	4	22	20
A-E	0.0	0.0	-7.9315	-7.9315	18	0	0	584	0	4	6
B-C	-30.1472	-42.4698	-411.098	-483.715	145	10	16	16753	3	24	21
D-E	-24.9206	-42.985	-388.318	-456.2236	145	6	16	16249	3	23	21
D-F	-36.1241	-41.3891	-389.201	-466.7143	136	11	16	16452	3	25	22
E-F	-31.0416	-39.5333	-410.747	-481.3218	143	11	17	17151	3	23	19

Interface residues

• A-B: ALA133A, ALA135A, ALA150A, ALA154A, ALA165B, ALA166B, ALA188B, ALA189B, ALA193B, ALA198B, ALA200B, ALA201B, ALA210A, ALA210B, ALA213B, ALA217B, ALA219B, ALA234B, ALA238B, ALA240B, ALA242B, ALA246B, ALA94B, ARG129A, ARG140A, ARG140B, ARG144B, ARG173B, ARG204B, ARG245B, ASN143A, ASN143B, ASN172B, ASN194B, ASN85A, ASP112B, ASP233B, CYS111B, GLN148A, GLN221B, GLU106A, GLU126A, GLU152A, GLU158A, GLU186B, GLU208A, GLU208B, GLU215B, GLU216B, GLU232B, GLU236B, GLY130A, GLY134A, GLY136A, GLY137A, GLY157A, GLY169B, GLY195B, GLY222B, GLY237B, GLY80A, ILE124A, ILE145A, ILE145B, ILE171B, ILE191B, ILE205B, ILE206B, ILE207A, ILE207B, ILE224B, ILE228B, ILE92B, ILE93B, LEU109B, LEU113B, LEU131A, LEU138A, LEU139A, LEU141A, LEU141B, LEU153A, LEU155A, LEU187B, LEU197B, LEU225B, LEU81A, LYS128A, LYS167A, LYS167B, LYS190B, LYS203B, LYS220B, LYS235B, LYS239B, LYS90B, MET151A, MET226B, PHE170B, PHE218B, PHE229B, PHE241B, PHE83A, PRO125A, PRO142A, PRO146A, PRO146B, PRO196B, PRO214B, PRO247B, PRO87A, PRO91B, SER110A, SER209A, SER209B, SER211A, SER211B, SER231B, SER49B, THR156A, THR192B, THR202B, THR84A, TRP212A, TRP212B, TRP249B, TYR147A, TYR168A, TYR168B, VAL108B, VAL114B, VAL115B, VAL127A, VAL132A, VAL149A, VAL199B, VAL230B, VAL50B, VAL86A
• A-C: ALA133C, ALA135C, ALA150C, ALA154C, ALA165A, ALA166A, ALA188A, ALA189A, ALA193A, ALA198A, ALA200A, ALA201A, ALA210A, ALA210C, ALA213A, ALA217A, ALA219A, ALA234A, ALA238A, ALA240A, ALA242A, ALA94A, ARG129C, ARG140A, ARG140C, ARG144A, ARG173A, ARG204A, ARG79C, ASN143A, ASN143C, ASN172A, ASN194A, ASN85C, ASP112A, ASP233A, CYS111A, GLN148C, GLN221A, GLU106C, GLU126C, GLU152C, GLU158C, GLU186A, GLU208A, GLU208C, GLU215A, GLU216A, GLU232A, GLU236A, GLY130C, GLY134C, GLY136C, GLY137C, GLY157C, GLY169A, GLY195A, GLY222A, GLY237A, GLY80C, ILE124C, ILE145A, ILE145C, ILE171A, ILE191A, ILE205A, ILE206A, ILE207A, ILE207C, ILE224A, ILE228A, ILE92A, ILE93A, LEU109A, LEU113A, LEU131C, LEU138C, LEU139C, LEU141A, LEU141C, LEU153C, LEU155C, LEU187A, LEU197A, LEU225A, LEU81C, LYS128C, LYS167A, LYS167C, LYS190A, LYS203A, LYS220A, LYS235A, LYS239A, LYS90A, MET151C, MET226A, MET64C, PHE170A, PHE218A, PHE229A, PHE241A, PHE69C, PHE83C, PRO125C, PRO142C, PRO146A, PRO146C, PRO196A, PRO214A, PRO227A, PRO247A, PRO87A, PRO87C, PRO91A, SER110A, SER110C, SER209A, SER209C, SER211A, SER211C, SER231A, SER49A, THR156C, THR192A, THR202A, THR84C, TRP212A, TRP212C, TRP249A, TYR147C, TYR168A, TYR168C, VAL108A, VAL114A, VAL115A, VAL127C, VAL132C, VAL149C, VAL199A, VAL230A, VAL50A, VAL86C
• A-E: ALA68E, ALA74E, ARG204A, ARG29E, GLU223A, GLU73E, GLY222A, GLY72E, ILE224A, LEU76E, LYS235A, MET226A, PHE229A, PHE69E, PRO227A, SER71E, VAL230A, VAL70E
• B-C: ALA133B, ALA135B, ALA150B, ALA154B, ALA165C, ALA166C, ALA188C, ALA189C, ALA193C, ALA198C, ALA200C, ALA201C, ALA210B, ALA210C, ALA213C, ALA217C, ALA219C, ALA234C, ALA238C, ALA240C, ALA242C, ALA94C, ARG129B, ARG140B, ARG140C, ARG144B, ARG144C, ARG173C, ARG204C, ARG79B, ASN143B, ASN143C, ASN172C, ASN194C, ASN85B, ASP112C, ASP233C, CYS111C, GLN148B, GLN221C, GLU106B, GLU126B, GLU152B, GLU158B, GLU186C, GLU208B, GLU208C, GLU215C, GLU216C, GLU232C, GLU236C, GLY130B, GLY134B, GLY136B, GLY137B, GLY157B, GLY169C, GLY195C, GLY222C, GLY237C, GLY80B, ILE124B, ILE145B, ILE145C, ILE171C, ILE191C, ILE205C, ILE206C, ILE207B, ILE207C, ILE224C, ILE228C, ILE92C, ILE93C, LEU109C, LEU113C, LEU131B, LEU138B, LEU139B, LEU141B, LEU141C, LEU153B, LEU155B, LEU187C, LEU197C, LEU225C, LEU66B, LEU76B, LEU81B, LYS128B, LYS167B, LYS167C, LYS190C, LYS203C, LYS220C, LYS235C, LYS239C, LYS244C, LYS90C, MET151B, MET226C, MET64B, PHE170C, PHE218C, PHE229C, PHE241C, PHE69B, PHE83B, PRO125B, PRO142B, PRO146B, PRO146C, PRO196C, PRO214C, PRO247C, PRO87B, PRO91C, SER110B, SER110C, SER209B, SER209C, SER211B, SER211C, SER231C, SER49C, THR156B, THR192C, THR202C, THR84B, TRP212B, TRP212C, TRP249C, TYR147B, TYR168B, TYR168C, VAL108C, VAL114C, VAL115C, VAL127B, VAL132B, VAL149B, VAL199C, VAL230C, VAL50C, VAL86B
• D-E: ALA133D, ALA135D, ALA150D, ALA154D, ALA165E, ALA166E, ALA188E, ALA189E, ALA193E, ALA198E, ALA200E, ALA201E, ALA210D, ALA210E, ALA213E, ALA217E, ALA219E, ALA234E, ALA238E, ALA240E, ALA242E, ALA246E, ALA94E, ARG129D, ARG140D, ARG140E, ARG144E, ARG173E, ARG204E, ARG245E, ARG24D, ARG79D, ASN143D, ASN143E, ASN172E, ASN194E, ASN85D, ASP112E, ASP233E, CYS111E, GLN148D, GLN221E, GLU106D, GLU126D, GLU152D, GLU158D, GLU186E, GLU208D, GLU208E, GLU215E, GLU216E, GLU232E, GLU236E, GLY130D, GLY134D, GLY136D, GLY137D, GLY157D, GLY169E, GLY195E, GLY222E, GLY237E, GLY80D, ILE124D, ILE145D, ILE145E, ILE171E, ILE191E, ILE205E, ILE206E, ILE207D, ILE207E, ILE224E, ILE228E, ILE92E, ILE93E, LEU101D, LEU109E, LEU113E, LEU131D, LEU138D, LEU139D, LEU141D, LEU141E, LEU153D, LEU155D, LEU187E, LEU197E, LEU225E, LEU66D, LEU81D, LYS128D, LYS167D, LYS167E, LYS190E, LYS203E, LYS220E, LYS235E, LYS239E, LYS244E, LYS90E, MET151D, MET226E, PHE170E, PHE218E, PHE229E, PHE241E, PHE69D, PHE83D, PHE99D, PRO125D, PRO142D, PRO146D, PRO146E, PRO196E, PRO214E, PRO247E, PRO87D, PRO91E, SER110D, SER110E, SER209E, SER211D, SER231E, SER49E, THR156D, THR192E, THR202E, THR84D, TRP212E, TRP249E, TYR147D, TYR168D, TYR168E, VAL108E, VAL114E, VAL115E, VAL127D, VAL132D, VAL149D, VAL199E, VAL230E, VAL50E, VAL70D, VAL86D
• D-F: ALA133F, ALA135F, ALA150F, ALA154F, ALA165D, ALA166D, ALA188D, ALA189D, ALA193D, ALA198D, ALA200D, ALA201D, ALA210D, ALA210F, ALA213D, ALA217D, ALA219D, ALA234D, ALA238D, ALA240D, ALA94D, ARG129F, ARG140D, ARG140F, ARG144D, ARG173D, ARG204D, ASN143D, ASN143F, ASN172D, ASN194D, ASN85F, ASP112D, ASP233D, CYS111D, GLN148F, GLN221D, GLU106F, GLU126F, GLU152F, GLU158F, GLU186D, GLU208D, GLU208F, GLU215D, GLU216D, GLU236D, GLY130F, GLY134F, GLY136F, GLY137F, GLY157F, GLY169D, GLY195D, GLY222D, GLY237D, GLY80F, ILE124F, ILE145D, ILE145F, ILE171D, ILE191D, ILE205D, ILE206D, ILE207D, ILE207F, ILE224D, ILE228D, ILE92D, ILE93D, LEU109D, LEU113D, LEU131F, LEU138F, LEU139F, LEU141D, LEU141F, LEU153F, LEU155F, LEU187D, LEU197D, LEU225D, LYS128F, LYS167D, LYS167F, LYS190D, LYS203D, LYS220D, LYS235D, LYS239D, LYS90D, MET151F, MET226D, PHE170D, PHE218D, PHE229D, PHE241D, PHE83F, PRO125F, PRO142F, PRO146D, PRO146F, PRO196D, PRO214D, PRO227D, PRO247D, PRO87F, PRO91D, SER110F, SER159F, SER209D, SER209F, SER211D, SER211F, SER231D, SER49D, THR156F, THR192D, THR202D, THR84F, TRP212D, TRP212F, TRP249D, TYR147F, TYR168D, TYR168F, VAL108D, VAL114D, VAL115D, VAL127F, VAL132F, VAL149F, VAL199D, VAL230D, VAL50D, VAL86F
• E-F: ALA133E, ALA135E, ALA150E, ALA154E, ALA165F, ALA166F, ALA188F, ALA189F, ALA193F, ALA198F, ALA200F, ALA201F, ALA210E, ALA210F, ALA213F, ALA217F, ALA219F, ALA234F, ALA238F, ALA240F, ALA242F, ALA246F, ALA94F, ARG129E, ARG140E, ARG140F, ARG144F, ARG173F, ARG204F, ARG245F, ARG79E, ASN143E, ASN143F, ASN172F, ASN194F, ASN85E, ASP112F, ASP233F, CYS111F, GLN148E, GLN221F, GLU106E, GLU126E, GLU152E, GLU158E, GLU186F, GLU208E, GLU208F, GLU215F, GLU216F, GLU232F, GLU236F, GLY130E, GLY134E, GLY136E, GLY137E, GLY157E, GLY169F, GLY195F, GLY222F, GLY237F, GLY80E, ILE124E, ILE145E, ILE145F, ILE171F, ILE191F, ILE205F, ILE206F, ILE207E, ILE207F, ILE224F, ILE228F, ILE92F, ILE93F, LEU109F, LEU113F, LEU131E, LEU138E, LEU139E, LEU141E, LEU141F, LEU153E, LEU155E, LEU187F, LEU197F, LEU225F, LEU76E, LEU81E, LYS128E, LYS167E, LYS167F, LYS190F, LYS203F, LYS220F, LYS235F, LYS239F, LYS244F, LYS90F, MET151E, MET226F, MET64E, PHE170F, PHE218F, PHE229F, PHE241F, PHE69E, PHE83E, PRO125E, PRO142E, PRO146E, PRO146F, PRO196F, PRO214F, PRO247F, PRO87E, PRO91F, SER110E, SER209E, SER209F, SER211E, SER231F, SER49F, THR156E, THR192F, THR202F, THR84E, TRP212E, TRP212F, TRP249F, TYR147E, TYR168E, TYR168F, VAL108F, VAL114F, VAL115F, VAL127E, VAL132E, VAL149E, VAL199F, VAL230F, VAL50F, VAL86E