4ZLY: Crystal Structure Of Bruton's Tyrosine Kinase Bound To A Cinnoline Fragment

Citation:
Abstract
The discovery and optimization of a series of 4-aminocinnoline-3-carboxamide inhibitors of Bruton's tyrosine kinase are reported. A fragment-based screening approach incorporating X-ray co-crystallography was used to identify a cinnoline fragment and characterize its binding mode in the ATP binding site of Btk. Optimization of the fragment hit resulted in the identification of a lead compound which reduced paw swelling in a dose- and exposure-dependent fashion in a rat model of collagen-induced arthritis.
PDB ID: 4ZLYDownload
MMDB ID: 130593
PDB Deposition Date: 2015/5/2
Updated in MMDB: 2015/08
Experimental Method:
x-ray diffraction
Resolution: 1.65  Å
Source Organism:
Similar Structures:
Biological Unit for 4ZLY: monomeric; determined by author and by software (PISA)
Molecular Components in 4ZLY
Label Count Molecule
Protein (1 molecule)
1
Tyrosine-protein Kinase BTK(Gene symbol: BTK)
Molecule annotation
Chemicals (5 molecules)
1
2
2
1
3
1
4
1
* Click molecule labels to explore molecular sequence information.

Citing MMDB
.