Research workbench
Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein interaction
Analyse Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6U8B
- 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
- Q1M
- Pockets
- 4 · best druggability 0.85
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 | 308 | 0% helix, 50% strand | P61964 |
| B | Wd repeat-containing protein 5 | protein | 308 | 0% helix, 51% strand | P61964 |
Ligands and binding sites
- Q1M · 3-{[(5-bromo-2-methoxyphenyl)sulfonyl]amino}-5-chloro-2-hydroxybenzoic acid · 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 | 1061 | 0.85 | 0.86 | 100 | Q1M |
| 2 | 681 | 0.77 | 0.82 | 64 | empty |
| 3 | 293 | 0.55 | 0.76 | 31 | empty |
| 4 | 59 | 0.43 | 0.82 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 741 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6U8B · 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 6U8B · PDBe 6U8B · UniProt P61964
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