MolNFT v1 · #182824 · protein
Fragment-based discovery of a novel BRUTON'S tyrosine kinase inhibitor
7N5O · Tyrosine-protein kinase btk: “Fragment-based discovery of a novel BRUTON'S tyrosine kinase inhibitor”. X-ray diffraction, 1 ligand (0BQ), 2 pockets (best druggability 0.73). MolNFT v1 #182824 on GenesisL1: 3D structure, binding…
- PDB
- 7N5O
- Type
- protein
- Length
- 270 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
- 0BQ
- Pockets
- 2 · best druggability 0.73
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 | 270 | 42% helix, 17% strand | Q06187 |
Ligands and binding sites
- 0BQ · 5-(1H-benzimidazol-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one · ligand · chains A
- IMD · Imidazole · additive · chains A
- PGO · S-1,2-propanediol · 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 | 490 | 0.73 | 0.82 | 67 | 0BQ, EDO |
| 2 | 102 | 0.38 | 0.75 | 19 | empty |
Compared structures
- 7N5O · Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor · 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 0.98
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 7N5O · PDBe 7N5O · UniProt Q06187
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