› 4r4j

X-ray diffraction
1.51Å resolution

Crystal structure of complex sp_ASADH with 3-carboxypropyl-phthalic acid and Nicotinamide Adenine dinucleotide phosphate

Released:
DOI: 10.2210/pdb4r4j/pdb
PDB entry 4r4j coloured by chain, front view.
PDB entry 4r4j coloured by chain, side view.
PDB entry 4r4j coloured by chain, top view.
Source organism: Streptococcus pneumoniae SP23-BS72
Primary publication:
A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway.
Pavlovsky AG, Thangavelu B, Bhansali P, Viola RE
Acta Crystallogr D Biol Crystallogr 70 3244-52 (2014)
PMID: 25478842

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-165135 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aspartate-semialdehyde dehydrogenase Chains: A, B
Molecule details ›
Chains: A, B
Length: 366 amino acids
Theoretical weight: 40.04 KDa
Source organism: Streptococcus pneumoniae SP23-BS72
Expression system: Escherichia coli BL21(DE3)
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand 3JL 2 x 3JL
Ligand NAP 3 x NAP
Ligand NA 2 x NA
Ligand EDO 6 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-D
Spacegroup: P21
Unit cell:
a: 59.925Å b: 98.842Å c: 64.329Å
α: 90° β: 100.91° γ: 90°
R-values:
R R work R free
0.153 0.151 0.19
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 citation in other articles

A Fragment Library Screening Approach to Identify Selective Inhibitors against an Essential Fungal Enzyme.
Dahal et al. (2018)
1 more

1 mention without citation

Elaboration of a fragment library hit produces potent and selective aspartate semialdehyde dehydrogenase inhibitors.
Thangavelu et al. (2015)