› 7u9y

X-ray diffraction
1.9Å resolution

WDR5 bound to 2-(3,5-dimethoxybenzyl)-7-((2-methyl-1H-imidazol-1-yl)methyl)-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-1(2H)-one

Released:
DOI: 10.2210/pdb7u9y/pdb
Model geometry
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PDB entry 7u9y coloured by chain, front view.
PDB entry 7u9y coloured by chain, side view.
PDB entry 7u9y coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization.
Teuscher KB, Meyers KM, Wei Q, Mills JJ, Tian J, Alvarado J, Sai J, Van Meveren M, South TM, Rietz TA, Zhao B, Moore WJ, Stott GM, Tansey WP, Lee T, Fesik SW
J Med Chem 65 6287-6312 (2022)
PMID: 35436124

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: 305 amino acids
Theoretical weight: 33.59 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli K-12
UniProt:
  • Canonical: P61964 (Residues: 30-334; Coverage: 91%)
Gene names: BIG3, WDR5
Sequence domains: WD domain, G-beta repeat

Ligands and Environments

2 bound ligands:
Ligand BEN 1 x BEN
Ligand M4U 1 x M4U
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: APS BEAMLINE 21-ID-G
Spacegroup: P21212
Unit cell:
a: 81.259Å b: 86.122Å c: 41.094Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.15 0.148 0.189
Expression system: Escherichia coli K-12

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Citations

2 review citations

Recent Progress in Modulation of WD40-Repeat Domain 5 Protein (WDR5): Inhibitors and Degraders.
Gurung et al. (2023)
1 more

1 mention without citation

Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization.
Teuscher et al. (2022)

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