› 4yhf

X-ray diffraction
2.2Å resolution

Bruton's tyrosine kinase in complex with a t-butyl cyanoacrylamide inhibitor

Released:
DOI: 10.2210/pdb4yhf/pdb
PDB entry 4yhf coloured by chain, front view.
PDB entry 4yhf coloured by chain, side view.
PDB entry 4yhf coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Prolonged and tunable residence time using reversible covalent kinase inhibitors.
Bradshaw JM, McFarland JM, Paavilainen VO, Bisconte A, Tam D, Phan VT, Romanov S, Finkle D, Shu J, Patel V, Ton T, Li X, Loughhead DG, Nunn PA, Karr DE, Gerritsen ME, Funk JO, Owens TD, Verner E, Brameld KA, Hill RJ, Goldstein DM, Taunton J
Nat Chem Biol 11 525-31 (2015)
PMID: 26006010

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: 278 amino acids
Theoretical weight: 32.27 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
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

5 bound ligands:
Ligand 4C9 2 x 4C9
Ligand NA 24 x NA
Ligand EDO 8 x EDO
Ligand SO4 3 x SO4
Ligand CL 7 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.2.1
Spacegroup: P21
Unit cell:
a: 43.77Å b: 77.09Å c: 88.03Å
α: 90° β: 96.43° γ: 90°
R-values:
R R work R free
0.176 0.174 0.208
Expression system: Spodoptera frugiperda

Quick links

Citations

51 review citations

Kinase inhibitors: the road ahead.
Ferguson et al. (2018)
50 more

5 mentions without citation

Btk Inhibitors: A Medicinal Chemistry and Drug Delivery Perspective.
Brullo et al. (2021)
4 more