› 6e4f

X-ray diffraction
1.15Å resolution

Crystal structure of ARQ 531 in complex with the kinase domain of BTK

Released:
DOI: 10.2210/pdb6e4f/pdb
PDB entry 6e4f coloured by chain, front view.
PDB entry 6e4f coloured by chain, side view.
PDB entry 6e4f coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
The BTK Inhibitor ARQ 531 Targets Ibrutinib-Resistant CLL and Richter Transformation.
Reiff SD, Mantel R, Smith LL, Greene JT, Muhowski EM, Fabian CA, Goettl VM, Tran M, Harrington BK, Rogers KA, Awan FT, Maddocks K, Andritsos L, Lehman AM, Sampath D, Lapalombella R, Eathiraj S, Abbadessa G, Schwartz B, Johnson AJ, Byrd JC, Woyach JA
Cancer Discov 8 1300-1315 (2018)
PMID: 30093506

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: 290 amino acids
Theoretical weight: 33.75 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q06187 (Residues: 387-659; Coverage: 41%)
Gene names: AGMX1, ATK, BPK, BTK
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand HRA 1 x HRA
Ligand IMD 2 x IMD
Ligand EDO 2 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P21212
Unit cell:
a: 72.485Å b: 104.422Å c: 38.089Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.131 0.131 0.15
Expression system: Spodoptera frugiperda

Quick links

Citations

43 review citations

Comparative Analysis of BTK Inhibitors and Mechanisms Underlying Adverse Effects.
Estupiñán et al. (2021)
42 more

6 mentions without citation

Resisting the Resistance: Navigating BTK Mutations in Chronic Lymphocytic Leukemia (CLL).
Chirino et al. (2023)
5 more