› 4r3n

X-ray diffraction
1.35Å resolution

Crystal structure of the ternary complex of sp-ASADH with NADP and 1,2,3-Benzenetricarboxylic acid

Released:
DOI: 10.2210/pdb4r3n/pdb
PDB entry 4r3n coloured by chain, front view.
PDB entry 4r3n coloured by chain, side view.
PDB entry 4r3n coloured by chain, top view.
Source organism: Streptococcus pneumoniae
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

Reaction catalysed: 
L-aspartate 4-semialdehyde + phosphate + NADP(+) = L-4-aspartyl phosphate + NADPH
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-184143 (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
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q8DQ00 (Residues: 1-358; Coverage: 100%)
Gene names: asd, spr0918
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand NAP 3 x NAP
4 bound ligands:
Ligand NA 3 x NA
Ligand 3GQ 2 x 3GQ
Ligand EDO 5 x EDO
Ligand ACT 4 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-D
Spacegroup: P21
Unit cell:
a: 59.536Å b: 97.658Å c: 63.978Å
α: 90° β: 102.55° γ: 90°
R-values:
R R work R free
0.132 0.131 0.161
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 citations in other articles

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

1 mention without citation

Crystal Structure of the LysY·LysW Complex from Thermus thermophilus.
Shimizu et al. (2016)