› 6i79

X-ray diffraction
1.63Å resolution

SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 4

Released:
DOI: 10.2210/pdb6i79/pdb
PDB entry 6i79 coloured by chain, front view.
PDB entry 6i79 coloured by chain, side view.
PDB entry 6i79 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
Alen J, Schade M, Wagener M, Christian F, Nordhoff S, Merla B, Dunkern TR, Bahrenberg G, Ratcliffe P
J Med Chem 62 6391-6397 (2019)
PMID: 31244106

Function and Biology Details

Reaction catalysed: 
L-erythro-7,8-dihydrobiopterin + NADP(+) = sepiapterin + NADPH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-152880 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Sepiapterin reductase Chains: A, B
Molecule details ›
Chains: A, B
Length: 276 amino acids
Theoretical weight: 29.95 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P35270 (Residues: 1-261; Coverage: 100%)
Gene name: SPR
Sequence domains: short chain dehydrogenase

Ligands and Environments


Cofactor: Ligand NAP 2 x NAP
1 bound ligand:
Ligand H5E 2 x H5E
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P21
Unit cell:
a: 46.783Å b: 99.496Å c: 55.109Å
α: 90° β: 95.51° γ: 90°
R-values:
R R work R free
0.166 0.162 0.217
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

19F NMR viewed through two different lenses: ligand-observed and protein-observed 19F NMR applications for fragment-based drug discovery.
Buchholz et al. (2021)
2 more