› 4x3j

X-ray diffraction
2.5Å resolution

Selection of fragments for kinase inhibitor design: decoration is key

Released:
DOI: 10.2210/pdb4x3j/pdb
PDB entry 4x3j coloured by chain, front view.
PDB entry 4x3j coloured by chain, side view.
PDB entry 4x3j coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Selection of fragments for kinase inhibitor design: decoration is key.
Czodrowski P, Hölzemann G, Barnickel G, Greiner H, Musil D
J Med Chem 58 457-65 (2015)
PMID: 25437144

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-169749 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Angiopoietin-1 receptor Chain: A
Molecule details ›
Chain: A
Length: 321 amino acids
Theoretical weight: 36.79 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q02763 (Residues: 802-1122; Coverage: 29%)
Gene names: TEK, TIE2, VMCM, VMCM1
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 3WR 1 x 3WR
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P41212
Unit cell:
a: 62.456Å b: 62.456Å c: 178.45Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.256 0.255 0.293
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Structural biology of the TGFβ family.
Goebel et al. (2019)
1 more

1 mention without citation

Convolutional neural network scoring and minimization in the D3R 2017 community challenge.
Sunseri et al. (2019)