› 6a9o

X-ray diffraction
2.5Å resolution

Rational discovery of a SOD1 tryptophan oxidation inhibitor with therapeutic potential for amyotrophic lateral sclerosis

Released:
DOI: 10.2210/pdb6a9o/pdb
PDB entry 6a9o coloured by chain, front view.
PDB entry 6a9o coloured by chain, side view.
PDB entry 6a9o coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Rational discovery of a SOD1 tryptophan oxidation inhibitor with therapeutic potential for amyotrophic lateral sclerosis.
Manjula R, Unni S, Wright GSA, Bharath M M S, Padmanabhan B
J Biomol Struct Dyn 37 3936-3946 (2019)
PMID: 30286701

Function and Biology Details

Reaction catalysed: 
2 superoxide + 2 H(+) = O(2) + H(2)O(2)
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-132494 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Superoxide dismutase [Cu-Zn] Chains: A, B, C, D, E, F, G, H, I, J
Molecule details ›
Chains: A, B, C, D, E, F, G, H, I, J
Length: 154 amino acids
Theoretical weight: 15.96 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P00441 (Residues: 1-154; Coverage: 100%)
Gene name: SOD1
Sequence domains: Copper/zinc superoxide dismutase (SODC)

Ligands and Environments

5 bound ligands:
Ligand ZN 9 x ZN
Ligand DMS 2 x DMS
Ligand GOL 4 x GOL
Ligand S4P 3 x S4P
Ligand 6B3 1 x 6B3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: C2221
Unit cell:
a: 164.367Å b: 203.692Å c: 144.211Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.166 0.163 0.237
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Small molecules targeting different cellular pathologies for the treatment of amyotrophic lateral sclerosis.
Elmansy et al. (2023)
1 other article