› 8gsq

X-ray diffraction
2.1Å resolution

Structure based studies reveal an atypical antipsychotic drug candidate - Paliperidone as a potent hSOD1 modulator with implications in ALS treatment.

Released:
DOI: 10.2210/pdb8gsq/pdb
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PDB entry 8gsq coloured by chain, front view.
PDB entry 8gsq coloured by chain, side view.
PDB entry 8gsq coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based discovery of an antipsychotic drug, paliperidone, as a modulator of human superoxide dismutase 1: a potential therapeutic target in amyotrophic lateral sclerosis.
Aouti S, Padavattan S, Padmanabhan B
Acta Crystallogr D Struct Biol 79 531-544 (2023)
PMID: 37204819

Function and Biology Details

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

Structure analysis Details

Assemblies composition:
homo dimer
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-132491 (preferred)
Entry contents:
4 distinct polypeptide molecules
Macromolecules (4 distinct):
Superoxide dismutase [Cu-Zn] Chains: A, B, D, F, I, J
Molecule details ›
Chains: A, B, D, F, 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)
Superoxide dismutase [Cu-Zn] Chain: C
Molecule details ›
Chain: C
Length: 155 amino acids
Theoretical weight: 16.03 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)
Superoxide dismutase [Cu-Zn] Chains: E, G
Superoxide dismutase [Cu-Zn] Chain: H

Ligands and Environments

3 bound ligands:
Ligand ZN 9 x ZN
Ligand GOL 6 x GOL
Ligand K4I 1 x K4I
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: ESRF BEAMLINE MASSIF-1
Spacegroup: C2221
Unit cell:
a: 163.793Å b: 202.455Å c: 143.996Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.176 0.174 0.208
Expression system: Escherichia coli BL21(DE3)

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