› 6e0r

X-ray diffraction
2.3Å resolution

hALK in complex with compound 7 N-((1S)-1-(5-fluoropyridin-2-yl)ethyl)-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

Released:
DOI: 10.2210/pdb6e0r/pdb
PDB entry 6e0r coloured by chain, front view.
PDB entry 6e0r coloured by chain, side view.
PDB entry 6e0r coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
Fushimi M, Fujimori I, Wakabayashi T, Hasui T, Kawakita Y, Imamura K, Kato T, Murakami M, Ishii T, Kikko Y, Kasahara M, Nakatani A, Hiura Y, Miyamoto M, Saikatendu K, Zou H, Lane SW, Lawson JD, Imoto H
J Med Chem 62 4915-4935 (2019)
PMID: 31009559

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: unidentified baculovirus
UniProt:
  • Canonical: Q9UM73 (Residues: 1090-1406; Coverage: 20%)
Gene name: ALK
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand HKJ 1 x HKJ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P212121
Unit cell:
a: 51.664Å b: 57.277Å c: 102.829Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.241 0.238 0.296
Expression system: unidentified baculovirus

Quick links

Citations

3 review citations

Evaluation of Substituted Pyrazole-Based Kinase Inhibitors in One Decade (2011-2020): Current Status and Future Prospects.
El-Gamal et al. (2022)
2 more

2 mentions without citation

EMBER-Embedding Multiple Molecular Fingerprints for Virtual Screening.
Mendolia et al. (2022)
1 more