Research workbench
Discovery of potent orally bioavailable wd repeat domain 5 (WDR5) inhibitors using a pharmacophore-based optimization
Analyse Discovery of potent orally bioavailable wd repeat domain 5 (WDR5) inhibitors… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7UAS
- Type
- protein
- Length
- 606 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Wd repeat-containing protein 5
- UniProt
- P61964
- Ligands
- MBU
- Pockets
- 3 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 0% helix, 53% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Wd repeat-containing protein 5 | protein | 302 | 0% helix, 53% strand | P61964 |
| B | Wd repeat-containing protein 5 | protein | 304 | 0% helix, 53% strand | P61964 |
Ligands and binding sites
- MBU · (5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1096 | 0.83 | 0.84 | 96 | MBU |
| 2 | 676 | 0.75 | 0.81 | 66 | MBU |
| 3 | 150 | 0.50 | 0.79 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 466 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 7UAS · Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a… · the same entry in another collection · chain B against B, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P61964
- Elsewhere: RCSB PDB 7UAS · PDBe 7UAS · UniProt P61964
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