› 6uj4

X-ray diffraction
1.53Å resolution

Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction

Released:
DOI: 10.2210/pdb6uj4/pdb
PDB entry 6uj4 coloured by chain, front view.
PDB entry 6uj4 coloured by chain, side view.
PDB entry 6uj4 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
Chacón Simon S, Wang F, Thomas LR, Phan J, Zhao B, Olejniczak ET, Macdonald JD, Shaw JG, Schlund C, Payne W, Creighton J, Stauffer SR, Waterson AG, Tansey WP, Fesik SW
J Med Chem 63 4315-4333 (2020)
PMID: 32223236

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 304 amino acids
Theoretical weight: 33.49 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli K-12
UniProt:
  • Canonical: P61964 (Residues: 31-334; Coverage: 91%)
Gene names: BIG3, WDR5
Sequence domains: WD domain, G-beta repeat

Ligands and Environments

1 bound ligand:
Ligand Q8S 2 x Q8S
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P21
Unit cell:
a: 46.674Å b: 96.527Å c: 64.944Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.155 0.154 0.178
Expression system: Escherichia coli K-12

Quick links

Citations

10 review citations

MYC protein interactors in gene transcription and cancer.
Lourenco et al. (2021)
9 more

1 mention without citation

Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
Chacón Simon et al. (2020)