PDBsum entry 5g0s

Oxidoreductase

PDB id: 5g0s

Contents

Protein chains

260 a.a.

Ligands

NAD ×4

EEH ×2

Waters ×910

PDB id:

5g0s

Name:

Oxidoreductase

Title:

Inha in complex with a DNA encoded library hit

Structure:

Enoyl-[acyl-carrier-protein] reductase [nadh]. Chain: a, b, c, d. Synonym: nadh-dependent enoyl-acp reductase, enoyl-acyl carrier protein reductase. Engineered: yes

Source:

Mycobacterium tuberculosis. Organism_taxid: 83332. Strain: h37rv. Expressed in: escherichia coli. Expression_system_taxid: 469008. Expression_system_variant: star

Resolution:

1.74Å R-factor: 0.164 R-free: 0.186

Authors:

J.A.Read,J.Breed

Key ref:

H.H.Soutter et al. (2016). Discovery of cofactor-specific, bactericidal Mycobacterium tuberculosis InhA inhibitors using DNA-encoded library technology. Proc Natl Acad Sci U S A, 113, E7880. PubMed id: 27864515 DOI: 10.1073/pnas.1610978113

Date:

22-Mar-16 Release date: 30-Nov-16

Protein chains

P9WGR1  (INHA_MYCTU) -  Enoyl-[acyl-carrier-protein] reductase [NADH] from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)

Seq: 269 a.a.

Struc: 260 a.a.

Enzyme reactions

• Enzyme class: E.C.1.3.1.9 - enoyl-[acyl-carrier-protein] reductase (NADH).
• Reaction: a 2,3-saturated acyl-[ACP] + NAD⁺ = a (2E)-enoyl-[ACP] + NADH + H⁺

2,3-saturated acyl-[ACP] + NAD(+) (Bound ligand (Het Group name = NAD) corresponds exactly) = (2E)-enoyl-[ACP] + NADH + H(+)

Molecule diagrams generated from .mol files obtained from the KEGG ftp site

Added reference

DOI no: 10.1073/pnas.1610978113

Proc Natl Acad Sci U S A 113:E7880 (2016)

PubMed id: 27864515

Discovery of cofactor-specific, bactericidal Mycobacterium tuberculosis InhA inhibitors using DNA-encoded library technology.

H.H.Soutter, P.Centrella, M.A.Clark, J.W.Cuozzo, C.E.Dumelin, M.A.Guie, S.Habeshian, A.D.Keefe, K.M.Kennedy, E.A.Sigel, D.M.Troast, Y.Zhang, A.D.Ferguson, G.Davies, E.R.Stead, J.Breed, P.Madhavapeddi, J.A.Read.

ABSTRACT

No abstract given.