› 6d4v

X-ray diffraction
2.02Å resolution

M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 22 (VCC061422)

Released:
DOI: 10.2210/pdb6d4v/pdb
PDB entry 6d4v coloured by chain, front view.
PDB entry 6d4v coloured by chain, side view.
PDB entry 6d4v coloured by chain, top view.
Source organism: Mycolicibacterium thermoresistibile ATCC 19527
Primary publication:
Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Singh V, Pacitto A, Donini S, Ferraris DM, Boros S, Illyés E, Szokol B, Rizzi M, Blundell TL, Ascher DB, Pato J, Mizrahi V
Eur J Med Chem 174 309-329 (2019)
PMID: 31055147

Function and Biology Details

Reaction catalysed: 
Inosine 5'-phosphate + NAD(+) + H(2)O = xanthosine 5'-phosphate + NADH
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-124562 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Inosine-5'-monophosphate dehydrogenase Chain: A
Molecule details ›
Chain: A
Length: 389 amino acids
Theoretical weight: 39.85 KDa
Source organism: Mycolicibacterium thermoresistibile ATCC 19527
Expression system: Escherichia coli
UniProt:
  • Canonical: G7CNL4 (Residues: 2-109, 237-513; Coverage: 75%)
Gene names: KEK_23061, guaB
Sequence domains: IMP dehydrogenase / GMP reductase domain

Ligands and Environments

2 bound ligands:
Ligand IMP 1 x IMP
Ligand FWM 1 x FWM
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I24
Spacegroup: I4
Unit cell:
a: 89.8Å b: 89.8Å c: 84.94Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.169 0.168 0.203
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Limitations and challenges in protein stability prediction upon genome variations: towards future applications in precision medicine.
Sanavia et al. (2020)
2 more

1 mention without citation

Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Singh et al. (2019)