› 5hm3

X-ray diffraction
2.25Å resolution

2.25 Angstrom Resolution Crystal Structure of Long-chain-fatty-acid-AMP Ligase FadD32 from Mycobacterium tuberculosis in complex with Inhibitor 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine

Released:
DOI: 10.2210/pdb5hm3/pdb
PDB entry 5hm3 coloured by chain, front view.
PDB entry 5hm3 coloured by chain, side view.
PDB entry 5hm3 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Structure of the Essential Mtb FadD32 Enzyme: A Promising Drug Target for Treating Tuberculosis.
Kuhn ML, Alexander E, Minasov G, Page HJ, Warwrzak Z, Shuvalova L, Flores KJ, Wilson DJ, Shi C, Aldrich CC, Anderson WF
ACS Infect Dis 2 579-591 (2016)
PMID: 27547819

Function and Biology Details

Reaction catalysed: 
ATP + a long-chain fatty acid + an [acyl-carrier-protein] = AMP + diphosphate + a long-chain acyl-[acyl-carrier-protein]
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-129453 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Long-chain-fatty-acid--AMP ligase FadD32 Chain: A
Molecule details ›
Chain: A
Length: 657 amino acids
Theoretical weight: 71.89 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O53580 (Residues: 2-637; Coverage: 100%)
Gene names: Rv3801c, fadD32
Sequence domains: AMP-binding enzyme

Ligands and Environments

5 bound ligands:
Ligand 649 1 x 649
Ligand CL 2 x CL
Ligand PO4 3 x PO4
Ligand PEG 1 x PEG
Ligand GOL 2 x GOL
2 modified residues:
Ligand MSE 7 x MSE
Ligand CME 1 x CME

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-D
Spacegroup: P212121
Unit cell:
a: 62.779Å b: 74.558Å c: 127.762Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.188 0.185 0.239
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

7 review citations

Molecular Mechanisms of MmpL3 Function and Inhibition.
Williams et al. (2023)
6 more

5 mentions without citation

Overcoming Mycobacterium tuberculosis through small molecule inhibitors to break down cell wall synthesis.
Kuang et al. (2022)
4 more