› 4rlw

X-ray diffraction
2.2Å resolution

Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with Butein

Released:
DOI: 10.2210/pdb4rlw/pdb
PDB entry 4rlw coloured by chain, front view.
PDB entry 4rlw coloured by chain, side view.
PDB entry 4rlw coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Molecular basis for the inhibition of β-hydroxyacyl-ACP dehydratase HadAB complex from Mycobacterium tuberculosis by flavonoid inhibitors.
Dong Y, Qiu X, Shaw N, Xu Y, Sun Y, Li X, Li J, Rao Z
Protein Cell 6 504-17 (2015)
PMID: 26081470

Function and Biology Details

Reaction catalysed: 
A (3R)-3-hydroxyacyl-[acyl-carrier protein] = a trans-2-enoyl-[acyl-carrier protein] + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assemblies composition:
hetero tetramer
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-125171 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
UPF0336 protein Rv0635 Chain: A
Molecule details ›
Chain: A
Length: 158 amino acids
Theoretical weight: 17.47 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P9WFK1 (Residues: 1-158; Coverage: 100%)
Gene names: MTCY20H10.16, Rv0635
Sequence domains: N-terminal half of MaoC dehydratase
Structure domains: Hotdog Thioesterase
MaoC-like domain-containing protein Chain: B
Molecule details ›
Chain: B
Length: 147 amino acids
Theoretical weight: 15.36 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: I6WYY7 (Residues: 1-142; Coverage: 100%)
Gene names: Rv0636, hadB
Sequence domains: MaoC like domain
Structure domains: Hotdog Thioesterase

Ligands and Environments

2 bound ligands:
Ligand BUN 1 x BUN
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: PHOTON FACTORY BEAMLINE BL-17A
Spacegroup: P41212
Unit cell:
a: 82.373Å b: 82.373Å c: 140.801Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.165 0.164 0.195
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Butein in health and disease: A comprehensive review.
Padmavathi et al. (2017)
11 other articles

2 mentions without citation

Molecular basis for the inhibition of β-hydroxyacyl-ACP dehydratase HadAB complex from Mycobacterium tuberculosis by flavonoid inhibitors.
Dong et al. (2015)
1 more