Research workbench
Fragment-based discovery of a small molecule reversible inhibitor of BRUTON'S tyrosine kinase
Analyse Fragment-based discovery of a small molecule reversible inhibitor of BRUTON'S… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4Z3V
- Type
- protein
- Length
- 271 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase btk
- EC
- 2.7.10.2
- UniProt
- Q06187
- Ligands
- 4L6
- Pockets
- 2 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 271 | 42% helix, 15% strand | Q06187 |
Ligands and binding sites
- 4L6 · 4-amino-8-(5-methyl-1H-indazol-6-yl)cinnoline-3-carboxamide · ligand · chains A
- IMD · Imidazole · additive · 2 copies · chains A
- IPA · Isopropyl alcohol · additive · 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
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 471 | 0.74 | 0.83 | 62 | 4L6 |
| 2 | 99 | 0.42 | 0.77 | 19 | empty |
Compared structures
- 4Z3V · Fragment-Based Discovery of a Small Molecule Reversible Inhibitor of Bruton's Tyrosine… · the same entry in another collection · chain A against A, TM-score 1.00
- Q06187 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase btk (Q06187) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 Q06187
- Elsewhere: RCSB PDB 4Z3V · PDBe 4Z3V · UniProt Q06187
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