› 4z3v

X-ray diffraction
1.6Å resolution

Fragment-Based Discovery of a Small Molecule Reversible Inhibitor of Bruton's Tyrosine Kinase

Released:
DOI: 10.2210/pdb4z3v/pdb
PDB entry 4z3v coloured by chain, front view.
PDB entry 4z3v coloured by chain, side view.
PDB entry 4z3v coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
Smith CR, Dougan DR, Komandla M, Kanouni T, Knight B, Lawson JD, Sabat M, Taylor ER, Vu P, Wyrick C
J Med Chem 58 5437-44 (2015)
PMID: 26087137

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: 32.69 KDa
Source organism: Homo sapiens
Expression system: unidentified baculovirus
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

4 bound ligands:
Ligand IMD 2 x IMD
Ligand IPA 1 x IPA
Ligand EDO 1 x EDO
Ligand 4L6 1 x 4L6
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-B
Spacegroup: P21212
Unit cell:
a: 73.092Å b: 104.1Å c: 38.078Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.166 0.165 0.198
Expression system: unidentified baculovirus

Quick links

Citations

7 review citations

Water in protein hydration and ligand recognition.
Maurer et al. (2019)
6 more

7 mentions without citation

Recent Advances in BTK Inhibitors for the Treatment of Inflammatory and Autoimmune Diseases.
Zhang et al. (2021)
6 more