› 7jyr

X-ray diffraction
2.32Å resolution

hALK in complex with 1-[(1R,2R)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine

Released:
DOI: 10.2210/pdb7jyr/pdb
Model geometry
Fit model/data
PDB entry 7jyr coloured by chain, front view.
PDB entry 7jyr coloured by chain, side view.
PDB entry 7jyr coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design.
Fujimori I, Wakabayashi T, Murakami M, Okabe A, Ishii T, McGrath A, Zou H, Saikatendu KS, Imoto H
OpenAccess logo ACS Omega 5 31984-32001 (2020)
PMID: 33344853

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: 322 amino acids
Theoretical weight: 36.05 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q9UM73 (Residues: 1090-1406; Coverage: 20%)
Gene name: ALK
Sequence domains: Protein tyrosine and serine/threonine kinase

Ligands and Environments

2 bound ligands:
Ligand VTA 1 x VTA
Ligand EDO 2 x EDO
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P212121
Unit cell:
a: 51.604Å b: 56.89Å c: 103.403Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.216 0.214 0.247
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

Fragment-to-Lead Medicinal Chemistry Publications in 2020.
de Esch et al. (2022)

1 mention without citation

Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design.
Fujimori et al. (2020)