› 4ny9

X-ray diffraction
2.8Å resolution

Crystal Structure Of the Human PXR-LBD In Complex With N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide

Released:
DOI: 10.2210/pdb4ny9/pdb
PDB entry 4ny9 coloured by chain, front view.
PDB entry 4ny9 coloured by chain, side view.
PDB entry 4ny9 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of the CCR1 antagonist, BMS-817399, for the treatment of rheumatoid arthritis.
Santella JB, Gardner DS, Duncia JV, Wu H, Dhar M, Cavallaro C, Tebben AJ, Carter PH, Barrish JC, Yarde M, Briceno SW, Cvijic ME, Grafstrom RR, Liu R, Patel SR, Watson AJ, Yang G, Rose AV, Vickery RD, Caceres-Cortes J, Caporuscio C, Camac DM, Khan JA, An Y, Foster WR, Davies P, Hynes J
J Med Chem 57 7550-64 (2014)
PMID: 25101488

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-130967 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nuclear receptor subfamily 1 group I member 2 Chain: A
Molecule details ›
Chain: A
Length: 290 amino acids
Theoretical weight: 33.45 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O75469 (Residues: 142-431; Coverage: 67%)
Gene names: NR1I2, PXR
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor

Ligands and Environments

2 bound ligands:
Ligand 2Q4 1 x 2Q4
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P43212
Unit cell:
a: 91.76Å b: 91.76Å c: 85.651Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.232 0.228 0.298
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

7 review citations

Successes and failures of chemokine-pathway targeting in rheumatoid arthritis.
Szekanecz et al. (2016)
6 more

5 mentions without citation

Small-molecule modulators of PXR and CAR.
Chai et al. (2016)
4 more