› 6b8y

X-ray diffraction
1.65Å resolution

TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Released:
DOI: 10.2210/pdb6b8y/pdb
PDB entry 6b8y coloured by chain, front view.
PDB entry 6b8y coloured by chain, side view.
PDB entry 6b8y coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Heterobicyclic inhibitors of transforming growth factor beta receptor I (TGFβRI).
Harikrishnan LS, Warrier J, Tebben AJ, Tonukunuru G, Madduri SR, Baligar V, Mannoori R, Seshadri B, Rahaman H, Arunachalam PN, Dikundwar AG, Fink BE, Fargnoli J, Fereshteh M, Fan Y, Lippy J, Ho CP, Wautlet B, Sheriff S, Ruzanov M, Borzilleri RM
Bioorg Med Chem 26 1026-1034 (2018)
PMID: 29422332

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

1 bound ligand:
Ligand D0A 1 x D0A
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P212121
Unit cell:
a: 42.11Å b: 77.03Å c: 90.44Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.18 0.179 0.208
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

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

17 mentions without citation

Antioxidant and Wound Healing Potential of Vitis vinifera Seeds Supported by Phytochemical Characterization and Docking Studies.
Al-Warhi et al. (2022)
16 more