› 5bpy

X-ray diffraction
2.31Å 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/pdb5bpy/pdb
PDB entry 5bpy coloured by chain, front view.
PDB entry 5bpy coloured by chain, side view.
PDB entry 5bpy 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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 267 amino acids
Theoretical weight: 31.2 KDa
Source organism: Homo sapiens
Expression system: Baculovirus expression vector pFastBac1-HM
UniProt:
  • Canonical: Q06187 (Residues: 396-659; 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 4UQ 2 x 4UQ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-BM
Spacegroup: P21
Unit cell:
a: 64.11Å b: 45.17Å c: 99.2Å
α: 90° β: 93.91° γ: 90°
R-values:
R R work R free
0.215 0.214 0.242
Expression system: Baculovirus expression vector pFastBac1-HM

Quick links

Citations

4 review citations

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

3 mentions without citation

Coordination polymers based on cobridging of rigid and flexible spacer ligands: syntheses, crystal structures, and magnetic properties of [Mn(bpy)(H2O)(C4H4O4)].0.5bpy, Mn(bpy)(C5H6O4), and Mn(bpy)(C6H8O4).
Zheng et al. (2004)
2 more