MolNFT v1 · #146462 · protein
Crystal structure of btk in complex with covalent inhibitor
6DI9 · Tyrosine-protein kinase btk: “Crystal structure of btk in complex with covalent inhibitor”. X-ray diffraction, 1 ligand (GJJ), 2 pockets (best druggability 0.60). MolNFT v1 #146462 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6DI9
- Type
- protein
- Length
- 252 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
- GJJ
- Pockets
- 2 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 252 | 44% helix, 17% strand | Q06187 |
Ligands and binding sites
- GJJ · 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide · ligand · chains A
- DMS · Dimethyl sulfoxide · 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 | 289 | 0.60 | 0.78 | 36 | GJJ |
| 2 | 82 | 0.35 | 0.75 | 19 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
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 6DI9 · PDBe 6DI9 · UniProt Q06187
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