› 3k5k

X-ray diffraction
1.7Å resolution

Discovery of a 2,4-Diamino-7-aminoalkoxy-quinazoline as a Potent Inhibitor of Histone Lysine Methyltransferase, G9a

Released:
DOI: 10.2210/pdb3k5k/pdb
PDB entry 3k5k coloured by chain, front view.
PDB entry 3k5k coloured by chain, side view.
PDB entry 3k5k coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a 2,4-diamino-7-aminoalkoxyquinazoline as a potent and selective inhibitor of histone lysine methyltransferase G9a.
Liu F, Chen X, Allali-Hassani A, Quinn AM, Wasney GA, Dong A, Barsyte D, Kozieradzki I, Senisterra G, Chau I, Siarheyeva A, Kireev DB, Jadhav A, Herold JM, Frye SV, Arrowsmith CH, Brown PJ, Simeonov A, Vedadi M, Jin J
J Med Chem 52 7950-3 (2009)
PMID: 19891491

Function and Biology Details

Reaction catalysed: 
S-adenosyl-L-methionine + a [histone H3]-L-lysine(9) = S-adenosyl-L-homocysteine + a [histone H3]-N(6)-methyl-L-lysine(9)
Biochemical function:
Biological process:
  • not assigned
Cellular component:
Sequence domains:

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-188602 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Histone-lysine N-methyltransferase EHMT2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 283 amino acids
Theoretical weight: 32.6 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q96KQ7 (Residues: 913-1193; Coverage: 23%)
Gene names: BAT8, C6orf30, EHMT2, G9A, KMT1C, NG36
Sequence domains:
Structure domains: SET domain

Ligands and Environments

5 bound ligands:
Ligand ZN 8 x ZN
Ligand SAH 2 x SAH
Ligand DXQ 2 x DXQ
Ligand CL 4 x CL
Ligand UNX 2 x UNX
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: P21
Unit cell:
a: 56.674Å b: 78.074Å c: 72.507Å
α: 90° β: 91.81° γ: 90°
R-values:
R R work R free
0.211 0.21 0.264
Expression system: Escherichia coli

Quick links

Citations

42 review citations

Microscale thermophoresis quantifies biomolecular interactions under previously challenging conditions.
Seidel et al. (2013)
41 more

20 mentions without citation

Inhibitors of Protein Methyltransferases and Demethylases.
Kaniskan et al. (2018)
19 more