› 6ufx

X-ray diffraction
2.02Å resolution

WD repeat-containing protein 5 complexed with N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide (compound 13)

Released:
DOI: 10.2210/pdb6ufx/pdb
PDB 6ufx coloured by chain and viewed from the front.
PDB 6ufx coloured by chain and viewed from the side.
PDB 6ufx coloured by chain and viewed from the top.
Source organism: Homo sapiens
Primary publication:
Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core.
Tian J, Teuscher KB, Aho ER, Alvarado JR, Mills JJ, Meyers KM, Gogliotti RD, Han C, Macdonald JD, Sai J, Shaw JG, Sensintaffar JL, Zhao B, Rietz TA, Thomas LR, Payne WG, Moore WJ, Stott GM, Kondo J, Inoue M, Coffey RJ, Tansey WP, Stauffer SR, Lee T, Fesik SW
J Med Chem 63 656-675 (2020)
PMID: 31858797

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
WD repeat-containing protein 5 Chain: A
Molecule details ›
Chain: A
Length: 303 amino acids
Theoretical weight: 33.35 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P61964 (Residues: 32-334; Coverage: 91%)
Gene names: BIG3, WDR5

Ligands and Environments

1 bound ligand:
Ligand Q6S 1 x Q6S
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: C2221
Unit cell:
a: 78.625Å b: 98.896Å c: 80.546Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.171 0.169 0.208
Expression system: Escherichia coli

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Citations

4 review citations

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