› 6das

X-ray diffraction
1.8Å resolution

Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design

Released:
DOI: 10.2210/pdb6das/pdb
PDB entry 6das coloured by chain, front view.
PDB entry 6das coloured by chain, side view.
PDB entry 6das coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
Wang F, Jeon KO, Salovich JM, Macdonald JD, Alvarado J, Gogliotti RD, Phan J, Olejniczak ET, Sun Q, Wang S, Camper D, Yuh JP, Shaw JG, Sai J, Rossanese OW, Tansey WP, Stauffer SR, Fesik SW
J Med Chem 61 5623-5642 (2018)
PMID: 29889518

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: 313 amino acids
Theoretical weight: 34.39 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P61964 (Residues: 22-334; Coverage: 94%)
Gene names: BIG3, WDR5
Sequence domains: WD domain, G-beta repeat
Structure domains: YVTN repeat-like/Quinoprotein amine dehydrogenase

Ligands and Environments

1 bound ligand:
Ligand G2D 2 x G2D
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-D
Spacegroup: P1
Unit cell:
a: 46.662Å b: 53.709Å c: 65.352Å
α: 71.85° β: 89.86° γ: 73.82°
R-values:
R R work R free
0.179 0.177 0.222
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Structure, function and inhibition of critical protein-protein interactions involving mixed lineage leukemia 1 and its fusion oncoproteins.
Li et al. (2021)
2 more

3 mentions without citation

Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
Wang et al. (2018)
2 more