MolNFT v1 · #166224 · protein
Discovery of fragment-inspired heterocyclic benzenesulfonamides as inhibitors of the WDR5-myc interaction
6UJH · Wd repeat-containing protein 5: “Discovery of fragment-inspired heterocyclic benzenesulfonamides as inhibitors of the WDR5-myc interaction”. X-ray diffraction, 2 ligands (QBS, SO4), 4 pockets (best druggability 0.84). MolNFT v1…
- PDB
- 6UJH
- Type
- protein
- Length
- 626 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Wd repeat-containing protein 5
- UniProt
- P61964
- Ligands
- QBS, SO4
- Pockets
- 4 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 0% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Wd repeat-containing protein 5 | protein | 313 | 0% helix, 50% strand | P61964 |
Ligands and binding sites
- QBS · (2R)-2-(4-chlorophenyl)-3-oxobutanenitrile · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 3 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 978 | 0.84 | 0.85 | 96 | QBS, SO4 |
| 2 | 687 | 0.77 | 0.82 | 69 | SO4, DMS |
| 3 | 285 | 0.52 | 0.75 | 34 | empty |
| 4 | 53 | 0.28 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 768 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 6UJH · Discovery of fragment-inspired heterocyclic benzenesulfonamides as inhibitors of the… · the same entry in another collection · chain A against A, 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 6UJH · PDBe 6UJH · UniProt P61964
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