MolNFT v1 · #86815 · protein
Scaffold focused virtual screening: prospective application to the discovery of ttk inhibitor
4BHZ · Dual specificity protein kinase ttk: “Scaffold focused virtual screening: prospective application to the discovery of ttk inhibitor”. X-ray diffraction, 1 ligand (Z0B), 1 pocket (best druggability 0.67). MolNFT v1 #86815 on…
- PDB
- 4BHZ
- Type
- protein
- Length
- 251 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dual specificity protein kinase ttk
- EC
- 2.7.12.1
- UniProt
- P33981
- Ligands
- Z0B
- Pockets
- 1 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity protein kinase ttk (EC 2.7.12.1) | protein | 251 | 39% helix, 20% strand | P33981 |
Ligands and binding sites
- Z0B · thieno[2,3-c][2,6]naphthyridine · ligand · chains A
- 7PE · 2-(2-(2-(2-(2-(2-ethoxyethoxy)ethoxy)ethoxy)ethoxy) ethoxy)ethanol · additive · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 389 | 0.67 | 0.80 | 39 | 7PE, Z0B, EDO |
Compared structures
- 4BHZ · Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK… · the same entry in another collection · chain A against A, TM-score 1.00
- P33981 · AlphaFold monomer V2.0 prediction for dual specificity protein kinase ttk (P33981) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P33981
- Elsewhere: RCSB PDB 4BHZ · PDBe 4BHZ · UniProt P33981
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