Brand  (β version)

PDB ID: 5CG2

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Ligands
Code Name Style Show Link
CJ3 1-hydroxy-2,3,1-benzodiazaborinine-2(1h)-carbothioamide PoSSuM
NAD Nicotinamide-adenine-dinucleotide PoSSuM
Non-standard Residues
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Glycosylation
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Structure summary

Code : 5CG2   PDBj   RCSB PDB   PDBe
Header : Oxidoreductase/Oxidoreductase Inhibitor
Title : Crystal structure of E. coli FabI bound to the thiocarbamoylated benzodiazaborine inhibitor 35b.
Release Data : 2015-12-09
Compound :
mol_id molecule chains synonym
1 Enoyl-[acyl-carrier-protein] reductase [NADH] FabI A,B ENR,NADH-dependent enoyl-ACP reductase
ec: 1.3.1.9
Source :
mol_id organism_scientific expression_system
1 Escherichia coli (strain K12)  (taxid:83333) Escherichia coli  (taxid:469008)
strain: K12
gene: fabI, envM, b1288, JW1281
expression_system_strain: BL21(DE3)
expression_system_vector_type: plasmid
expression_system_plasmid: pET30
Authors : Jordan, C.A., Vey, J.L.
Keywords : antibiotics, NAD, enoyl-ACP reductase, Oxidoreducatase-Oxidoreducatase Inhibitor complex, Oxidoreductase-Oxidoreductase Inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 2.1100 Å )
Citation :

Crystallographic insights into the structure-activity relationships of diazaborine enoyl-ACP reductase inhibitors.

Jordan, C.A.,Sandoval, B.A.,Serobyan, M.V.  et al.
(2015)  Acta Crystallogr.,Sect.F  71 : 1521 - 1530

PubMed: 26625295
DOI: 10.1107/S2053230X15022098

Reaction

Chain : A, B
UniProt : P0AEK4 (FABI_ECOLI)
Reaction: EC: Evidence:
Physiological Direction:
a 2,3-saturated acyl-[ACP] + NAD(+) = a (2E)-enoyl-[ACP] + H(+) + NADH 1.3.1.9 PubMed:10629181, PubMed:11007778, PubMed:7592873, PubMed:8119879, PubMed:8910376
right-to-left
(2E)-butenoyl-[ACP] + H(+) + NADH = butanoyl-[ACP] + NAD(+) - PubMed:10629181, PubMed:11007778, PubMed:7592873, PubMed:8119879, PubMed:8910376
left-to-right
(2E)-decenoyl-[ACP] + H(+) + NADH = decanoyl-[ACP] + NAD(+) - PubMed:8910376
left-to-right
(2E)-hexadecenoyl-[ACP] + H(+) + NADH = hexadecanoyl-[ACP] + NAD(+) - PubMed:7592873, PubMed:8910376
left-to-right
(2E,9Z)-hexadecadienoyl-[ACP] + H(+) + NADH = (9Z)- hexadecenoyl-[ACP] + NAD(+) - PubMed:7592873, PubMed:8910376
left-to-right PubMed:7592873, PubMed:8910376
(2E)-5-methylhexenoyl-[ACP] + H(+) + NADH = 5-methylhexanoyl- [ACP] + NAD(+) - PubMed:10629181
left-to-right