Brand  (β version)

PDB ID: 5G0U

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Ligands
Code Name Style Show Link
9CV 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide PoSSuM
NAD Nicotinamide-adenine-dinucleotide PoSSuM
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Structure summary

Code : 5G0U   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE
Title : InhA in complex with a DNA encoded library hit
Release Data : 2016-11-30
Compound :
mol_id molecule chains synonym
1 ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] A,B,C,D NADH-DEPENDENT ENOYL-ACP REDUCTASE
ec: 1.3.1.9
Source :
mol_id organism_scientific expression_system
1 MYCOBACTERIUM TUBERCULOSIS H37RV  (taxid:83332) ESCHERICHIA COLI  (taxid:469008)
expression_system_strain: BL21(DE3)
expression_system_variant: STAR
Authors : Read, J.A., Breed, J.
Keywords : OXIDOREDUCTASE, INHA, ACP ENOYL REDUCTASE, DNA ENCODED LIBRARY, DEL, TUBERCULOSIS
Exp. method : X-RAY DIFFRACTION ( 1.73 Å )
Citation :

Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology

Soutter, H.H.,Centrella, P.,Clark, M.A.  et al.
(2016)  Proc.Natl.Acad.Sci.USA  113 : E7780

PubMed: 27864515
DOI: 10.1073/PNAS.1610978113

Reaction

Chain : A, B, C, D
UniProt : P9WGR1 (INHA_MYCTU)
Reaction: EC: Evidence:
Physiological Direction:
a 2,3-saturated acyl-[ACP] + NAD(+) = a (2E)-enoyl-[ACP] + H(+) + NADH 1.3.1.9 PubMed:7599116
right-to-left
a 2,3-saturated acyl-CoA + NAD(+) = a (2E)-enoyl-CoA + H(+) + NADH - PubMed:10521269, PubMed:20864541, PubMed:21143326, PubMed:22987724, PubMed:7599116
right-to-left PubMed:7599116
(2E)-octenoyl-[ACP] + H(+) + NADH = NAD(+) + octanoyl-[ACP] - PubMed:7599116
left-to-right
(2E)-octenoyl-CoA + H(+) + NADH = NAD(+) + octanoyl-CoA - PubMed:20864541, PubMed:22987724, PubMed:7599116
left-to-right PubMed:7599116
(2E)-dodecenoyl-CoA + H(+) + NADH = dodecanoyl-CoA + NAD(+) - PubMed:10521269, PubMed:21143326, PubMed:7599116
left-to-right PubMed:7599116
(2E)-hexadecenoyl-CoA + H(+) + NADH = hexadecanoyl-CoA + NAD(+) - PubMed:7599116
left-to-right
(2E)-eicosenoyl-CoA + H(+) + NADH = eicosanoyl-CoA + NAD(+) - PubMed:7599116
left-to-right
(2E)-tetracosenoyl-CoA + H(+) + NADH = NAD(+) + tetracosanoyl- CoA - PubMed:7599116
left-to-right