› 4xjt

X-ray diffraction
2.6Å resolution

Human CD38 complexed with inhibitor 2 [4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide]

Released:
DOI: 10.2210/pdb4xjt/pdb
PDB entry 4xjt coloured by chain, front view.
PDB entry 4xjt coloured by chain, side view.
PDB entry 4xjt coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38.
Becherer JD, Boros EE, Carpenter TY, Cowan DJ, Deaton DN, Haffner CD, Jeune MR, Kaldor IW, Poole JC, Preugschat F, Rheault TR, Schulte CA, Shearer BG, Shearer TW, Shewchuk LM, Smalley TL, Stewart EL, Stuart JD, Ulrich JC
J Med Chem 58 7021-56 (2015)
PMID: 26267483

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 Chain: A
Molecule details ›
Chain: A
Length: 262 amino acids
Theoretical weight: 30.32 KDa
Source organism: Homo sapiens
Expression system: Pichia
UniProt:
  • Canonical: P28907 (Residues: 46-300; Coverage: 85%)
Gene name: CD38
Sequence domains: ADP-ribosyl cyclase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 41Z 1 x 41Z
Ligand NA7 1 x NA7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E+ SUPERBRIGHT
Spacegroup: P212121
Unit cell:
a: 51.017Å b: 63.95Å c: 72.308Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.194 0.191 0.254
Expression system: Pichia

Quick links

Citations

12 review citations

The Multi-faceted Ecto-enzyme CD38: Roles in Immunomodulation, Cancer, Aging, and Metabolic Diseases.
Hogan et al. (2019)
11 more

2 mentions without citation

Selective targeting of CD38 hydrolase and cyclase activity as an approach to immunostimulation.
Benton et al. (2021)
1 more