› 2gu8

X-ray diffraction
2.2Å resolution

Discovery of 2-Pyrimidyl-5-Amidothiophenes as Novel and Potent Inhibitors for AKT: Synthesis and SAR Studies

Released:
DOI: 10.2210/pdb2gu8/pdb
PDB entry 2gu8 coloured by chain, front view.
PDB entry 2gu8 coloured by chain, side view.
PDB entry 2gu8 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of 2-pyrimidyl-5-amidothiophenes as potent inhibitors for AKT: synthesis and SAR studies.
Lin X, Murray JM, Rico AC, Wang MX, Chu DT, Zhou Y, Del Rosario M, Kaufman S, Ma S, Fang E, Crawford K, Jefferson AB
Bioorg. Med. Chem. Lett. 16 4163-8 (2006)
PMID: 16765046

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-148116 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
cAMP-dependent protein kinase catalytic subunit alpha Chain: A
Molecule details ›
Chain: A
Length: 337 amino acids
Theoretical weight: 39.41 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P17612 (Residues: 15-351; Coverage: 96%)
Gene names: PKACA, PRKACA
Sequence domains: Protein kinase domain
Structure domains:
inhibitor of CAMP-dependent protein kinase Chain: C
Molecule details ›
Chain: C
Length: 20 amino acids
Theoretical weight: 2.23 KDa
Source organism: Homo sapiens
Expression system: Not provided

Ligands and Environments

1 bound ligand:
Ligand 796 1 x 796
2 modified residues:
Ligand TPO 1 x TPO
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P212121
Unit cell:
a: 72.72Å b: 75.165Å c: 79.844Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.203 0.203 0.261
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

6 review citations

Akt inhibitors in cancer treatment: The long journey from drug discovery to clinical use (Review).
Nitulescu et al. (2016)
5 more

11 mentions without citation

Chiral kinase inhibitors.
Jiang et al. (2011)
10 more