› 3ioe

X-ray diffraction
1.95Å resolution

Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.95 Ang resolution in complex with 5'-deoxy-5'-((R)-3,4-dihydroxybutylthio)-adenosine

Released:
DOI: 10.2210/pdb3ioe/pdb
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Source organism: Mycobacterium tuberculosis
Primary publication:
A fragment-based approach to probing adenosine recognition sites by using dynamic combinatorial chemistry.
Scott DE, Dawes GJ, Ando M, Abell C, Ciulli A
Chembiochem 10 2772-9 (2009)
PMID: 19827080

Function and Biology Details

Reaction catalysed: 
ATP + (R)-pantoate + beta-alanine = AMP + diphosphate + (R)-pantothenate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161641 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Pantothenate synthetase Chains: A, B
Molecule details ›
Chains: A, B
Length: 301 amino acids
Theoretical weight: 31.57 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WIL5 (Residues: 1-300; Coverage: 97%)
Gene names: MTCY07H7B.20, Rv3602c, panC
Sequence domains: Pantoate-beta-alanine ligase
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand A7D 2 x A7D
Ligand GOL 2 x GOL
Ligand SO4 2 x SO4
Ligand EOH 2 x EOH
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: SRS BEAMLINE PX14.1
Spacegroup: P21
Unit cell:
a: 48.382Å b: 71.259Å c: 81.871Å
α: 90° β: 99.35° γ: 90°
R-values:
R R work R free
0.168 0.164 0.23
Expression system: Escherichia coli

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Citations

10 review citations

Dynamic combinatorial/covalent chemistry: a tool to read, generate and modulate the bioactivity of compounds and compound mixtures.
Herrmann A. (2014)
9 more

1 mention without citation

A fragment-based approach to probing adenosine recognition sites by using dynamic combinatorial chemistry.
Scott et al. (2009)

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