› 6u8b

X-ray diffraction
1.26Å resolution

Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction

Released:
DOI: 10.2210/pdb6u8b/pdb
PDB 6u8b coloured by chain and viewed from the front.
PDB 6u8b coloured by chain and viewed from the side.
PDB 6u8b coloured by chain and viewed from the top.
Source organism: Homo sapiens
Primary publication:
Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
Macdonald JD, Chacón Simon S, Han C, Wang F, Shaw JG, Howes JE, Sai J, Yuh JP, Camper D, Alicie BM, Alvarado J, Nikhar S, Payne W, Aho ER, Bauer JA, Zhao B, Phan J, Thomas LR, Rossanese OW, Tansey WP, Waterson AG, Stauffer SR, Fesik SW
J Med Chem 62 11232-11259 (2019)
PMID: 31724864

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
WD repeat-containing protein 5 Chains: A, B
Molecule details ›
Chains: A, B
Length: 311 amino acids
Theoretical weight: 34.23 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli K-12
UniProt:
  • Canonical: P61964 (Residues: 24-334; Coverage: 93%)
Gene names: BIG3, WDR5

Ligands and Environments

1 bound ligand:
Ligand Q1M 2 x Q1M
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P1
Unit cell:
a: 46.603Å b: 47.166Å c: 68.458Å
α: 88.2° β: 89.69° γ: 75.09°
R-values:
R R work R free
0.133 0.132 0.159
Expression system: Escherichia coli K-12

Quick links

Citations

3 review citations

Therapeutic targeting of "undruggable" MYC.
Llombart et al. (2022)
2 more

1 mention without citation

Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
Macdonald et al. (2019)