› 7yy2

X-ray diffraction
1.6Å resolution

Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Compound 20

Released:
DOI: 10.2210/pdb7yy2/pdb
PDB entry 7yy2 coloured by chain, front view.
PDB entry 7yy2 coloured by chain, side view.
PDB entry 7yy2 coloured by chain, top view.
Source organism: Mycobacteroides abscessus
Primary publication:
Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Thomas SE, McCarthy WJ, El Bakali J, Brown KP, Kim SY, Blaszczyk M, Mendes V, Abell C, Floto RA, Coyne AG, Blundell TL
Front Mol Biosci 9 880432 (2022)
PMID: 35712348

Function and Biology Details

Reaction catalysed: 
ATP + pantetheine 4'-phosphate = diphosphate + 3'-dephospho-CoA
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo hexamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-109343 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Phosphopantetheine adenylyltransferase Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 162 amino acids
Theoretical weight: 17.48 KDa
Source organism: Mycobacteroides abscessus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: B1MDL6 (Residues: 1-161; Coverage: 100%)
Gene names: MAB_3259c, coaD
Sequence domains: Cytidylyltransferase-like

Ligands and Environments

1 bound ligand:
Ligand EP8 3 x EP8
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: C2221
Unit cell:
a: 76.285Å b: 125.97Å c: 119.55Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.184 0.183 0.205
Expression system: Escherichia coli BL21(DE3)

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Citations

1 review citation

Fragment-Based Drug Discovery against Mycobacteria: The Success and Challenges.
Togre et al. (2022)
1 other article