MolNFT v1 · #171646 · protein
Small-molecule inhibitors of the PDZ domain of dishevelled proteins interrupt wnt signalling
6ZBZ · Dishevelled, dsh homolog 3 (drosophila), isoform CRA_B: “Small-molecule inhibitors of the PDZ domain of dishevelled proteins interrupt wnt signalling”. X-ray diffraction, 1 ligand (QE5), 5 pockets (best druggability 0.79). MolNFT v1…
- PDB
- 6ZBZ
- Type
- protein
- Length
- 359 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dishevelled, dsh homolog 3 (drosophila), isoform CRA_B
- UniProt
- Q9UG07
- Ligands
- QE5
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 19% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dishevelled, dsh homolog 3 (drosophila), isoform CRA_B | protein | 90 | 19% helix, 32% strand | Q9UG07 |
| B | Dishevelled, dsh homolog 3 (drosophila), isoform CRA_B | protein | 93 | 19% helix, 32% strand | Q9UG07 |
| C | Dishevelled, dsh homolog 3 (drosophila), isoform CRA_B | protein | 88 | 19% helix, 34% strand | Q9UG07 |
| D | Dishevelled, dsh homolog 3 (drosophila), isoform CRA_B | protein | 88 | 20% helix, 34% strand | Q9UG07 |
Ligands and binding sites
- QE5 · 2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid · ligand · 4 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 3 copies · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1053 | 0.79 | 0.81 | 79 | QE5 |
| 2 | 151 | 0.45 | 0.76 | 21 | empty |
| 3 | 73 | 0.34 | 0.75 | 11 | QE5 |
| 4 | 59 | 0.29 | 0.74 | 11 | QE5 |
| 5 | 58 | 0.27 | 0.73 | 13 | QE5 |
Interfaces
6 interfaces between chains.
- A–B · 682 Ų buried · 14 hydrogen bonds · protein-protein
- B–C · 414 Ų buried · 7 hydrogen bonds · protein-protein
- C–D · 157 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 81 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 64 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6ZBZ · Small-molecule inhibitors of the PDZ domain of Dishevelled proteins interrupt Wnt… · 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 Q9UG07
- Elsewhere: RCSB PDB 6ZBZ · PDBe 6ZBZ · UniProt Q9UG07
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