› 5i8a

X-ray diffraction
2.33Å resolution

TrkA with (6~{R})-3-methylsulfanyl-6-phenyl-1-(1~{H}-pyrazol-3-yl)-6,7-dihydro-5~{H}-thieno[3,4-c]pyridin-4-one

Released:
DOI: 10.2210/pdb5i8a/pdb
PDB entry 5i8a coloured by chain, front view.
PDB entry 5i8a coloured by chain, side view.
PDB entry 5i8a coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Potent, selective and orally bioavailable leucine-rich repeat kinase 2 (LRRK2) inhibitors.
Greshock TJ, Sanders JM, Drolet RE, Rajapakse HA, Chang RK, Kim B, Rada VL, Tiscia HE, Su H, Lai MT, Sur SM, Sanchez RI, Bilodeau MT, Renger JJ, Kern JT, McCauley JA
Bioorg Med Chem Lett 26 2631-5 (2016)
PMID: 27106707

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-138088 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
High affinity nerve growth factor receptor Chain: A
Molecule details ›
Chain: A
Length: 296 amino acids
Theoretical weight: 33.78 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P04629 (Residues: 498-787; Coverage: 38%)
Gene names: MTC, NTRK1, TRK, TRKA
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand 69C 1 x 69C
Ligand CL 1 x CL
Ligand ACT 3 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P64
Unit cell:
a: 75.884Å b: 75.884Å c: 112.712Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.18 0.178 0.209
Expression system: Spodoptera frugiperda

Quick links

Citations

3 review citations

LRRK2 Targeting Strategies as Potential Treatment of Parkinson's Disease.
Wojewska et al. (2021)
2 more