› 4z55

X-ray diffraction
1.55Å resolution

Anaplastic lymphoma kinase catalytic domain complexed with pyrazolopyrimidine derivative of LDK378

Released:
DOI: 10.2210/pdb4z55/pdb
PDB entry 4z55 coloured by chain, front view.
PDB entry 4z55 coloured by chain, side view.
PDB entry 4z55 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design and synthesis of novel selective anaplastic lymphoma kinase inhibitors.
Michellys PY, Chen B, Jiang T, Jin Y, Lu W, Marsilje TH, Pei W, Uno T, Zhu X, Wu B, Nguyen TN, Bursulaya B, Lee C, Li N, Kim S, Tuntland T, Liu B, Sun F, Steffy A, Hood T
Bioorg Med Chem Lett 26 1090-1096 (2016)
PMID: 26750252

Function and Biology Details

Reaction catalysed: 
ATP + a [protein]-L-tyrosine = ADP + a [protein]-L-tyrosine phosphate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-193961 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
ALK tyrosine kinase receptor Chain: A
Molecule details ›
Chain: A
Length: 339 amino acids
Theoretical weight: 38.24 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q9UM73 (Residues: 1072-1410; Coverage: 21%)
Gene name: ALK
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand GOL 2 x GOL
Ligand 4LO 1 x 4LO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P212121
Unit cell:
a: 51.56Å b: 57.52Å c: 105.42Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.184 0.208
Expression system: Spodoptera frugiperda

Quick links

Citations

1 citations in other articles

Mutation L1196M-induced conformational changes and the drug resistant mechanism of anaplastic lymphoma kinase studied by free energy perturbation and umbrella sampling.
Chen et al. (2017)

2 mentions without citation

Cyclin-dependent kinase 12 is a drug target for visceral leishmaniasis.
Wyllie et al. (2018)
1 more