› 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
OpenAccess logo 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