› 5bq0

X-ray diffraction
1.57Å resolution

Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide

Released:
DOI: 10.2210/pdb5bq0/pdb
PDB entry 5bq0 coloured by chain, front view.
PDB entry 5bq0 coloured by chain, side view.
PDB entry 5bq0 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design and synthesis of carbazole carboxamides as promising inhibitors of Bruton's tyrosine kinase (BTK) and Janus kinase 2 (JAK2).
Liu Q, Batt DG, Lippy JS, Surti N, Tebben AJ, Muckelbauer JK, Chen L, An Y, Chang C, Pokross M, Yang Z, Wang H, Burke JR, Carter PH, Tino JA
Bioorg Med Chem Lett 25 4265-9 (2015)
PMID: 26320619

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 Chain: A
Molecule details ›
Chain: A
Length: 283 amino acids
Theoretical weight: 32.68 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: Q06187 (Residues: 382-659; Coverage: 42%)
Gene names: AGMX1, ATK, BPK, BTK
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand 4US 1 x 4US
Ligand DMS 1 x DMS
Ligand EDO 2 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P21212
Unit cell:
a: 71.797Å b: 104.999Å c: 38.004Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.19 0.187 0.219
Expression system: Not provided

Quick links

Citations

4 review citations

The Development of BTK Inhibitors: A Five-Year Update.
Tasso et al. (2021)
3 more

1 mention without citation

Receptor-guided 3D-QSAR studies, molecular dynamics simulation and free energy calculations of Btk kinase inhibitors.
Balasubramanian et al. (2017)