› 6di1

X-ray diffraction
1.1Å resolution

CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT FRAGMENT LIGAND

Released:
DOI: 10.2210/pdb6di1/pdb
PDB entry 6di1 coloured by chain, front view.
PDB entry 6di1 coloured by chain, side view.
PDB entry 6di1 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk.
Caldwell R, Liu-Bujalski L, Qiu H, Mochalkin I, Jones R, Neagu C, Goutopoulos A, Grenningloh R, Johnson T, Sherer B, Gardberg A, Follis AV, Morandi F, Head J
Bioorg Med Chem Lett 28 3419-3424 (2018)
PMID: 30290988

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 GJD 1 x GJD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: OTHER
Spacegroup: P21212
Unit cell:
a: 72.25Å b: 104.17Å c: 38.12Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.174 0.173 0.186
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Emergent synthetic methods for the modular advancement of sp3-rich fragments.
Caplin et al. (2021)
2 more