MolNFT v1 · #166211 · protein
Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-myc interaction
6UJ4 · Wd repeat domain 5: “Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-myc interaction”. X-ray diffraction, 1 ligand (Q8S), 7 pockets (best druggability 0.82). MolNFT v1 #166211 on GenesisL1…
- PDB
- 6UJ4
- Type
- protein
- Length
- 600 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Wd repeat domain 5
- UniProt
- P61964
- Ligands
- Q8S
- Pockets
- 7 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 0% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Wd repeat domain 5 | protein | 300 | 0% helix, 51% strand | P61964 |
| B | Wd repeat domain 5 | protein | 300 | 0% helix, 52% strand | P61964 |
Ligands and binding sites
- Q8S · 5-bromo-3-chloro-N-(1-cyclopentyl-2-methyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 954 | 0.82 | 0.84 | 74 | empty |
| 2 | 674 | 0.75 | 0.81 | 62 | empty |
| 3 | 226 | 0.50 | 0.75 | 25 | empty |
| 4 | 97 | 0.41 | 0.77 | 16 | Q8S |
| 5 | 83 | 0.35 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 358 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6UJ4 · Discovery of fragment-inspired heterocyclic benzenesulfonmides 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 6UJ4 · PDBe 6UJ4 · UniProt P61964
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