› 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 entry 6ufx coloured by chain, front view.
PDB entry 6ufx coloured by chain, side view.
PDB entry 6ufx coloured by chain, top view.
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:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-158474 (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
Sequence domains: WD domain, G-beta repeat

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

Quick links

Citations

6 review citations

Imidazoles as Potential Anticancer Agents: An Update on Recent Studies.
Sharma et al. (2021)
5 more

1 mention without citation

Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core.
Tian et al. (2020)