› 5qik

X-ray diffraction
1.58Å resolution

TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide

Released:
DOI: 10.2210/pdb5qik/pdb
PDB entry 5qik coloured by chain, front view.
PDB entry 5qik coloured by chain, side view.
PDB entry 5qik coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of 4-Azaindole Inhibitors of TGFβRI as Immuno-oncology Agents.
Zhang Y, Zhao Y, Tebben AJ, Sheriff S, Ruzanov M, Fereshteh MP, Fan Y, Lippy J, Swanson J, Ho CP, Wautlet BS, Rose A, Parrish K, Yang Z, Donnell AF, Zhang L, Fink BE, Vite GD, Augustine-Rauch K, Fargnoli J, Borzilleri RM
ACS Med Chem Lett 9 1117-1122 (2018)
PMID: 30429955

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: 307 amino acids
Theoretical weight: 35.17 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 J2M 1 x J2M
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P212121
Unit cell:
a: 41.78Å b: 77.57Å c: 89.71Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.166 0.165 0.19
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

Structural biology of the TGFβ family.
Goebel et al. (2019)
4 other articles

5 mentions without citation

Docking-based virtual screening of TβR1 inhibitors: evaluation of pose prediction and scoring functions.
Wang et al. (2020)
4 more