› 4x2k

X-ray diffraction
1.69Å resolution

Selection of fragments for kinase inhibitor design: decoration is key

Released:
DOI: 10.2210/pdb4x2k/pdb
PDB entry 4x2k coloured by chain, front view.
PDB entry 4x2k coloured by chain, side view.
PDB entry 4x2k 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 + [receptor-protein] = ADP + [receptor-protein] phosphate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-153250 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
TGF-beta receptor type-1 Chain: A
Molecule details ›
Chain: A
Length: 305 amino acids
Theoretical weight: 34.88 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P36897 (Residues: 200-503; Coverage: 65%)
Gene names: ALK5, SKR4, TGFBR1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 3WO 1 x 3WO
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P212121
Unit cell:
a: 42.31Å b: 77.51Å c: 90.2Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.167 0.154 0.184
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

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

2 mentions without citation

Binding Pose Flip Explained via Enthalpic and Entropic Contributions.
Schauperl et al. (2017)
1 more