› 5mtp

X-ray diffraction
2Å resolution

Crystal structure of M. tuberculosis InhA inhibited by PT514

Released:
DOI: 10.2210/pdb5mtp/pdb
Model geometry
Fit model/data
PDB entry 5mtp coloured by chain, front view.
PDB entry 5mtp coloured by chain, side view.
PDB entry 5mtp coloured by chain, top view.
Source organism: Mycobacterium tuberculosis CDC1551
Primary publication:
Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
Spagnuolo LA, Eltschkner S, Yu W, Daryaee F, Davoodi S, Knudson SE, Allen EK, Merino J, Pschibul A, Moree B, Thivalapill N, Truglio JJ, Salafsky J, Slayden RA, Kisker C, Tonge PJ
J Am Chem Soc 139 3417-3429 (2017)
PMID: 28151657

Function and Biology Details

Reaction catalysed: 
a 2,3-saturated acyl-[ACP] + NAD(+) = a (2E)-enoyl-[ACP] + NADH + H(+).
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161509 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Enoyl-[acyl-carrier-protein] reductase [NADH] Chains: A, B, C, D, E, F, G, H
Molecule details ›
Chains: A, B, C, D, E, F, G, H
Length: 289 amino acids
Theoretical weight: 30.73 KDa
Source organism: Mycobacterium tuberculosis CDC1551
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WGR0 (Residues: 1-269; Coverage: 100%)
Gene names: MT1531, inhA
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NAD 8 x NAD
3 bound ligands:
Ligand 53K 8 x 53K
Ligand CL 2 x CL
Ligand NA 3 x NA
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P2
Unit cell:
a: 88.039Å b: 92.305Å c: 181.161Å
α: 90° β: 96.45° γ: 90°
R-values:
R R work R free
0.156 0.155 0.178
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Binding kinetics of ligands acting at GPCRs.
Sykes et al. (2019)
3 more

1 mention without citation

Extended darkness induces internal turnover of glucosinolates in Arabidopsis thaliana leaves.
Brandt et al. (2018)