Brand  (β version)

PDB ID: 5OIN

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Ligands
Code Name Style Show Link
9W2 ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide PoSSuM
NAD Nicotinamide-adenine-dinucleotide PoSSuM
Non-standard Residues
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Glycosylation
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Structure summary

Code : 5OIN   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE
Title : InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide
Release Data : 2018-02-14
Compound :
mol_id molecule chains synonym
1 Enoyl-[acyl-carrier-protein] reductase [NADH] A,B,C,D Enoyl-ACP reductase,FAS-II enoyl-ACP reductase,NADH-dependent 2-trans-enoyl-ACP reductase
ec: 1.3.1.9
mutation: T2A
Source :
mol_id organism_scientific expression_system
1 Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)  (taxid:83332) Escherichia coli  (taxid:562)
strain: ATCC 25618 / H37Rv
gene: inhA, Rv1484, MTCY277.05
Authors : Convery, M.A.
Keywords : Inhibitor, complex, fragment based drug discovery, tuberculosis, OXIDOREDUCTASE
Exp. method : X-RAY DIFFRACTION ( 2.82 Å )
Citation :

Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.

Prati, F.,Zuccotto, F.,Fletcher, D.  et al.
(2018)  ChemMedChem  13 : 672 - 677

PubMed: 29399991
DOI: 10.1002/cmdc.201700774

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] + NADH + H(+) 1.3.1.9 PubMed:7599116
right-to-left
a 2,3-saturated acyl-CoA + NAD(+) = a (2E)-enoyl-CoA + NADH + H(+) - PubMed:10521269, PubMed:20864541, PubMed:21143326, PubMed:22987724, PubMed:7599116
right-to-left PubMed:7599116
(2E)-octenoyl-[ACP] + NADH + H(+) = octanoyl-[ACP] + NAD(+) - PubMed:7599116
left-to-right
(2E)-octenoyl-CoA + NADH + H(+) = octanoyl-CoA + NAD(+) - PubMed:20864541, PubMed:22987724, PubMed:7599116
left-to-right PubMed:7599116
(2E)-dodecenoyl-CoA + NADH + H(+) = dodecanoyl-CoA + NAD(+) - PubMed:10521269, PubMed:21143326, PubMed:7599116
left-to-right PubMed:7599116
(2E)-hexadecenoyl-CoA + NADH + H(+) = hexadecanoyl-CoA + NAD(+) - PubMed:7599116
left-to-right
(2E)-eicosenoyl-CoA + NADH + H(+) = eicosanoyl-CoA + NAD(+) - PubMed:7599116
left-to-right
(2E)-tetracosenoyl-CoA + NADH + H(+) = tetracosanoyl-CoA + NAD(+) - PubMed:7599116
left-to-right