MolNFT v1 · #182794 · protein
BRUTON'S tyrosine kinase in complex with compound 45
7N4Q · Tyrosine-protein kinase btk: “BRUTON'S tyrosine kinase in complex with compound 45”. X-ray diffraction, 1 ligand (0B9), 2 pockets (best druggability 0.68). MolNFT v1 #182794 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 7N4Q
- Type
- protein
- Length
- 260 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
- 0B9
- Pockets
- 2 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 260 | 42% helix, 18% strand | Q06187 |
Ligands and binding sites
- 0B9 · (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide · ligand · 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 | 411 | 0.68 | 0.80 | 45 | 0B9 |
| 2 | 72 | 0.32 | 0.74 | 16 | empty |
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 7N4Q · PDBe 7N4Q · UniProt Q06187
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