MolNFT v1 · #143257 · protein
Crystal structure of BRUTON'S tyrosine kinase in complex with inhibitor CGI2815
6AUB · Tyrosine-protein kinase btk: “Crystal structure of BRUTON'S tyrosine kinase in complex with inhibitor CGI2815”. X-ray diffraction, 2 ligands (BXM, SO4), 1 pocket (best druggability 0.64). MolNFT v1 #143257 on GenesisL1: 3D…
- PDB
- 6AUB
- Type
- protein
- Length
- 264 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
- BXM, SO4
- Pockets
- 1 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 264 | 42% helix, 17% strand | Q06187 |
Ligands and binding sites
- BXM · 4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · 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 | 351 | 0.64 | 0.79 | 44 | BXM |
Compared structures
- 6AUB · Crystal structure of BRUTON'S tyrosine kinase in complex with inhibitor CGI2815 · 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 0.99
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 Q06187
- Elsewhere: RCSB PDB 6AUB · PDBe 6AUB · UniProt Q06187
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