› 6u9n

X-ray diffraction
1.95Å resolution

MLL1 SET N3861I/Q3867L bound to inhibitor 14 (TC-5139)

Released:
DOI: 10.2210/pdb6u9n/pdb
PDB entry 6u9n coloured by chain, front view.
PDB entry 6u9n coloured by chain, side view.
PDB entry 6u9n coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Chern TR, Liu L, Petrunak E, Stuckey JA, Wang M, Bernard D, Zhou H, Lee S, Dou Y, Wang S
ACS Med Chem Lett 11 1348-1352 (2020)
PMID: 32551023

Function and Biology Details

Reaction catalysed: 
S-adenosyl-L-methionine + a [histone H3]-L-lysine(4) = S-adenosyl-L-homocysteine + a [histone H3]-N(6)-methyl-L-lysine(4)
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-554382 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
MLL cleavage product C180 Chains: A, B
Molecule details ›
Chains: A, B
Length: 158 amino acids
Theoretical weight: 18.24 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q03164 (Residues: 3813-3969; Coverage: 4%)
Gene names: ALL1, CXXC7, HRX, HTRX, KMT2A, MLL, MLL1, TRX1
Sequence domains: SET domain

Ligands and Environments

2 bound ligands:
Ligand Q34 2 x Q34
Ligand ZN 2 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-G
Spacegroup: P32
Unit cell:
a: 54.629Å b: 54.629Å c: 105.832Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.228 0.227 0.248
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Histone H3K4 Methyltransferases as Targets for Drug-Resistant Cancers.
Yang et al. (2021)
3 more

1 mention without citation

Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Chern et al. (2020)