› 3eqr

X-ray diffraction
2Å resolution

Crystal Structure of Ack1 with compound T74

Released:
DOI: 10.2210/pdb3eqr/pdb
PDB entry 3eqr coloured by chain, front view.
PDB entry 3eqr coloured by chain, side view.
PDB entry 3eqr coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification and optimization of N3,N6-diaryl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamines as a novel class of ACK1 inhibitors.
Kopecky DJ, Hao X, Chen Y, Fu J, Jiao X, Jaen JC, Cardozo MG, Liu J, Wang Z, Walker NP, Wesche H, Li S, Farrelly E, Xiao SH, Kayser F
Bioorg Med Chem Lett 18 6352-6 (2008)
PMID: 18993068

Function and Biology Details

Reactions catalysed: 
ATP + a [protein]-L-tyrosine = ADP + a [protein]-L-tyrosine phosphate
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assemblies composition:
homo dimer
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170563 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Activated CDC42 kinase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 276 amino acids
Theoretical weight: 31.54 KDa
Source organism: Homo sapiens
Expression system: Insect cells
UniProt:
  • Canonical: Q07912 (Residues: 117-392; Coverage: 27%)
Gene names: ACK1, TNK2
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand T74 2 x T74
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P21
Unit cell:
a: 70.785Å b: 42.915Å c: 92.832Å
α: 90° β: 99.67° γ: 90°
R-values:
R R work R free
0.212 0.21 0.256
Expression system: Insect cells

Quick links

Citations

4 review citations

Profound methyl effects in drug discovery and a call for new C-H methylation reactions.
Schönherr et al. (2013)
3 more

10 mentions without citation

Methyl effects on protein-ligand binding.
Leung et al. (2012)
9 more