MolNFT v1 · #165798 · protein
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
6U6W · Wd repeat-containing protein 5: “Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein…”. X-ray diffraction, 1 ligand (Q0Y), 5 pockets (best druggability 0.84). MolNFT v1…
- PDB
- 6U6W
- Type
- protein
- Length
- 616 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Wd repeat-containing protein 5
- UniProt
- P61964
- Ligands
- Q0Y
- Pockets
- 5 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 0% helix, 51% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Wd repeat-containing protein 5 | protein | 309 | 0% helix, 51% strand | P61964 |
| B | Wd repeat-containing protein 5 | protein | 307 | 0% helix, 51% strand | P61964 |
Ligands and binding sites
- Q0Y · 5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1111 | 0.84 | 0.85 | 99 | Q0Y |
| 2 | 693 | 0.76 | 0.81 | 65 | empty |
| 3 | 313 | 0.56 | 0.76 | 32 | empty |
| 4 | 68 | 0.48 | 0.84 | 15 | empty |
| 5 | 60 | 0.38 | 0.79 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 853 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 6U6W · Discovery and optimization of salicyclic acid-derived sulfonamide 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 6U6W · PDBe 6U6W · UniProt P61964
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