› 2vag

X-ray diffraction
1.8Å resolution

Crystal structure of di-phosphorylated human CLK1 in complex with a novel substituted indole inhibitor

Released:
DOI: 10.2210/pdb2vag/pdb
PDB entry 2vag coloured by chain, front view.
PDB entry 2vag coloured by chain, side view.
PDB entry 2vag coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Specific CLK inhibitors from a novel chemotype for regulation of alternative splicing.
Fedorov O, Huber K, Eisenreich A, Filippakopoulos P, King O, Bullock AN, Szklarczyk D, Jensen LJ, Fabbro D, Trappe J, Rauch U, Bracher F, Knapp S
Chem Biol 18 67-76 (2011)
PMID: 21276940

Function and Biology Details

Reaction catalysed: 
ATP + L-seryl/L-threonyl/L-tyrosyl-[protein] = ADP + O-phospho-L-seryl/O-phospho-L-threonyl/O-phospho-L-tyrosyl-[protein]
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156010 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dual specificity protein kinase CLK1 Chain: A
Molecule details ›
Chain: A
Length: 339 amino acids
Theoretical weight: 39.74 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P49759 (Residues: 148-484; Coverage: 70%)
Gene names: CLK, CLK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand V25 1 x V25
2 modified residues:
Ligand SEP 1 x SEP
Ligand TPO 1 x TPO

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: C2
Unit cell:
a: 90.95Å b: 64.108Å c: 78.894Å
α: 90° β: 118.17° γ: 90°
R-values:
R R work R free
0.182 0.18 0.225
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

19 review citations

The Halogen Bond.
Cavallo et al. (2016)
18 more

17 mentions without citation

Halogen bonding (X-bonding): a biological perspective.
Scholfield et al. (2013)
16 more