› 3u4i

X-ray diffraction
2.12Å resolution

CD38 structure-based inhibitor design using the N1-cyclic inosine 5'-diphosphate ribose template

Released:
DOI: 10.2210/pdb3u4i/pdb
PDB entry 3u4i coloured by chain, front view.
PDB entry 3u4i coloured by chain, side view.
PDB entry 3u4i coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
CD38 Structure-Based Inhibitor Design Using the N1-Cyclic Inosine 5'-Diphosphate Ribose Template.
Moreau C, Liu Q, Graeff R, Wagner GK, Thomas MP, Swarbrick JM, Shuto S, Lee HC, Hao Q, Potter BV
PLoS One 8 e66247 (2013)
PMID: 23840430

Function and Biology Details

Reactions catalysed: 
(1a) NADP(+) = 2'-phospho-cyclic ADP-ribose + nicotinamide
(1a) NAD(+) = cyclic ADP-ribose + nicotinamide
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-151306 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 262 amino acids
Theoretical weight: 30.38 KDa
Source organism: Homo sapiens
Expression system: Komagataella pastoris
UniProt:
  • Canonical: P28907 (Residues: 45-300; Coverage: 85%)
Gene name: CD38
Sequence domains: ADP-ribosyl cyclase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand CVR 1 x CVR
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CHESS BEAMLINE A1
Spacegroup: P1
Unit cell:
a: 42.223Å b: 53.998Å c: 66.547Å
α: 105.2° β: 91.08° γ: 94.68°
R-values:
R R work R free
0.182 0.18 0.217
Expression system: Komagataella pastoris

Quick links

Citations

4 review citations

Modulating NAD+ metabolism, from bench to bedside.
Katsyuba et al. (2017)
3 more

1 mention without citation

CD38 Structure-Based Inhibitor Design Using the N1-Cyclic Inosine 5'-Diphosphate Ribose Template.
Moreau et al. (2013)