› 6z0r

X-ray diffraction
1.31Å resolution

Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with fragment 1

Released:
DOI: 10.2210/pdb6z0r/pdb
PDB entry 6z0r coloured by chain, front view.
PDB entry 6z0r coloured by chain, side view.
PDB entry 6z0r coloured by chain, top view.
Source organism: Mycobacteroides abscessus ATCC 19977
Primary publication:
Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach.
Charoensutthivarakul S, Thomas SE, Curran A, Brown KP, Belardinelli JM, Whitehouse AJ, Acebrón-García-de-Eulate M, Sangan J, Gramani SG, Jackson M, Mendes V, Floto RA, Blundell TL, Coyne AG, Abell C
ACS Infect Dis 8 296-309 (2022)
PMID: 35037462

Function and Biology Details

Reaction catalysed: 
ATP + 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate + L-aspartate = ADP + phosphate + (S)-2-(5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido)succinate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-109355 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Phosphoribosylaminoimidazole-succinocarboxamide synthase Chain: A
Molecule details ›
Chain: A
Length: 306 amino acids
Theoretical weight: 33.9 KDa
Source organism: Mycobacteroides abscessus ATCC 19977
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: B1MHW4 (Residues: 1-297; Coverage: 100%)
Gene names: MAB_0689, purC
Sequence domains: SAICAR synthetase

Ligands and Environments

3 bound ligands:
Ligand Q4H 1 x Q4H
Ligand SO4 1 x SO4
Ligand EDO 2 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: P21
Unit cell:
a: 47.493Å b: 64.729Å c: 48.238Å
α: 90° β: 110.88° γ: 90°
R-values:
R R work R free
0.181 0.18 0.202
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Fragment-Based Drug Discovery against Mycobacteria: The Success and Challenges.
Togre et al. (2022)
2 more

1 mention without citation

Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach.
Charoensutthivarakul et al. (2022)