Brand  (β version)

PDB ID: 6SQ7

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Ligands
Code Name Style Show Link
9FN 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid PoSSuM
NAD Nicotinamide-adenine-dinucleotide PoSSuM
Non-standard Residues
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Glycosylation
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Structure summary

Code : 6SQ7   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE
Title : Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-(4-chloro-3-nitrobenzoyl)benzoic acid
Release Data : 2020-04-22
Compound :
mol_id molecule chains synonym
1 Enoyl-[acyl-carrier-protein] reductase [NADH] A Enoyl-ACP reductase,FAS-II enoyl-ACP reductase,NADH-dependent 2-trans-enoyl-ACP reductase
ec: 1.3.1.9
Source :
mol_id organism_scientific expression_system
1 Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)  (taxid:83332) Escherichia coli BL21(DE3)  (taxid:469008)
strain: ATCC 25618 / H37Rv
gene: inhA, Rv1484, MTCY277.05
Authors : Mendes, V., Sabbah, M., Coyne, A.G., Abell, C., Blundell, T.L.
Keywords : InhA, NADH-dependent enoyl-[acyl-carrier-protein] reductase, OXIDOREDUCTASE
Exp. method : X-RAY DIFFRACTION ( 1.76 Å )
Citation :

Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.

Sabbah, M.,Mendes, V.,Vistal, R.G.  et al.
(2020)  J.Med.Chem.  63 : 4749 - 4761

PubMed: 32240584
DOI: 10.1021/acs.jmedchem.0c00007

Reaction

Chain : A
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