› 7z5x

X-ray diffraction
2.04Å resolution

ROS1 with AstraZeneca ligand 2

Released:
DOI: 10.2210/pdb7z5x/pdb
PDB entry 7z5x coloured by chain, front view.
PDB entry 7z5x coloured by chain, side view.
PDB entry 7z5x coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
Petrović D, Scott JS, Bodnarchuk MS, Lorthioir O, Boyd S, Hughes GM, Lane J, Wu A, Hargreaves D, Robinson J, Sadowski J
J Chem Inf Model (2022)
PMID: 35920716

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-140437 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Proto-oncogene tyrosine-protein kinase ROS Chains: A, B
Molecule details ›
Chains: A, B
Length: 331 amino acids
Theoretical weight: 37.65 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P08922 (Residues: 1930-2256; Coverage: 14%)
Gene names: MCF3, ROS, ROS1
Sequence domains: Protein tyrosine and serine/threonine kinase

Ligands and Environments

1 bound ligand:
Ligand AWJ 2 x AWJ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P21
Unit cell:
a: 80.061Å b: 41.21Å c: 85.57Å
α: 90° β: 92.09° γ: 90°
R-values:
R R work R free
0.229 0.227 0.266
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

Past, Present, and Future Perspectives on Computer-Aided Drug Design Methodologies.
Bassani et al. (2023)