› 4nwm

X-ray diffraction
2.03Å resolution

Crystal structure of Bruton agammaglobulinemia tyrosine kinase complexed with BMS-809959 aka 4-tert-butyl-n-[2-me thyl-3-(6-{[4-(morpholine-4-carbonyl)phenyl]amino}-9h- purin-2-yl)phenyl]benzamide

Released:
DOI: 10.2210/pdb4nwm/pdb
PDB entry 4nwm coloured by chain, front view.
PDB entry 4nwm coloured by chain, side view.
PDB entry 4nwm coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Purine derivatives as potent Bruton's tyrosine kinase (BTK) inhibitors for autoimmune diseases.
Shi Q, Tebben A, Dyckman AJ, Li H, Liu C, Lin J, Spergel S, Burke JR, McIntyre KW, Olini GC, Strnad J, Surti N, Muckelbauer JK, Chang C, An Y, Cheng L, Ruan Q, Leftheris K, Carter PH, Tino J, De Lucca GV
Bioorg Med Chem Lett 24 2206-11 (2014)
PMID: 24685542

Function and Biology Details

Reaction catalysed: 
ATP + a [protein]-L-tyrosine = ADP + a [protein]-L-tyrosine phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170299 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tyrosine-protein kinase BTK Chains: A, B
Molecule details ›
Chains: A, B
Length: 263 amino acids
Theoretical weight: 30.84 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q06187 (Residues: 396-657; Coverage: 40%)
Gene names: AGMX1, ATK, BPK, BTK
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 2P5 2 x 2P5
1 modified residue:
Ligand OCS 2 x OCS

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P212121
Unit cell:
a: 44.918Å b: 86.505Å c: 135.126Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.195 0.234
Expression system: Spodoptera frugiperda

Quick links

Citations

4 review citations

Design strategies, structure activity relationship and mechanistic insights for purines as kinase inhibitors.
Sharma et al. (2016)
3 more

1 mention without citation

KLIFS: a structural kinase-ligand interaction database.
Kooistra et al. (2016)