Research workbench
Discovery and structure-based optimization of potent and selective WDR5 inhibitors containing a dihydroisoquinolinone bicyclic core
Analyse Discovery and structure-based optimization of potent and selective WDR5… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6UCS
- Type
- protein
- Length
- 614 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Wd repeat-containing protein 5
- UniProt
- P61964
- Ligands
- Q41
- Pockets
- 5 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 0% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Wd repeat-containing protein 5 | protein | 309 | 0% helix, 50% strand | P61964 |
| B | Wd repeat-containing protein 5 | protein | 305 | 0% helix, 50% strand | P61964 |
Ligands and binding sites
- Q41 · 7-[(2-azanyl-3-methyl-imidazol-1-yl)methyl]-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoranyl-2-methyl-phenyl)-3,4-dihydroisoquinolin-1-one · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1154 | 0.82 | 0.83 | 103 | Q41 |
| 2 | 680 | 0.75 | 0.81 | 68 | Q41 |
| 3 | 76 | 0.47 | 0.82 | 20 | empty |
| 4 | 75 | 0.47 | 0.82 | 17 | empty |
| 5 | 81 | 0.31 | 0.73 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 645 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 6UCS · Discovery and Structure-Based optimization of potent and selective WDR5 inhibitors… · 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 6UCS · PDBe 6UCS · UniProt P61964
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