› 6di3

X-ray diffraction
2Å resolution

CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND

Released:
DOI: 10.2210/pdb6di3/pdb
PDB entry 6di3 coloured by chain, front view.
PDB entry 6di3 coloured by chain, side view.
PDB entry 6di3 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Qiu H, Liu-Bujalski L, Caldwell RD, Follis AV, Gardberg A, Goutopoulos A, Grenningloh R, Head J, Johnson T, Jones R, Mochalkin I, Morandi F, Neagu C, Sherer B
Bioorg Med Chem Lett 28 2939-2944 (2018)
PMID: 30122225

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: 271 amino acids
Theoretical weight: 31.6 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q06187 (Residues: 389-659; Coverage: 41%)
Gene names: AGMX1, ATK, BPK, BTK
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand GJA 1 x GJA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P21212
Unit cell:
a: 71.1Å b: 104.96Å c: 38.08Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.2 0.2 0.235
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Terminal Phenoxy Group as a Privileged Moiety of the Drug Scaffold-A Short Review of Most Recent Studies 2013-2022.
Kozyra et al. (2022)
2 other articles