MolNFT v1 · #165858 · protein
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
6U8L · Wd repeat-containing protein 5: “Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein…”. X-ray diffraction, 2 ligands (Q1P, Q1S), 4 pockets (best druggability 0.76). MolNFT v1…
- PDB
- 6U8L
- Type
- protein
- Length
- 608 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Wd repeat-containing protein 5
- UniProt
- P61964
- Ligands
- Q1P, Q1S
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 0% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Wd repeat-containing protein 5 | protein | 304 | 0% helix, 52% strand | P61964 |
Ligands and binding sites
- Q1P · 3-{[(5-bromo-2-hydroxyphenyl)sulfonyl]amino}-5-cyclopropyl-6-fluoro-2-hydroxybenzoic acid · ligand · 2 copies · chains A, B
- Q1S · N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine · ligand · 2 copies · chains A, 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 | 726 | 0.76 | 0.81 | 65 | Q1S |
| 2 | 456 | 0.71 | 0.81 | 34 | empty |
| 3 | 255 | 0.63 | 0.81 | 36 | Q1S |
| 4 | 50 | 0.31 | 0.76 | 15 | Q1P |
Compared structures
- 6U8L · 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 6U8L · PDBe 6U8L · UniProt P61964
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