MolNFT v1 · #158621 · protein
Brutons tyrosine kinase in complex with compound 50.
6NZM · Tyrosine-protein kinase btk: “Brutons tyrosine kinase in complex with compound 50.”. X-ray diffraction, 1 ligand (L9S), 6 pockets (best druggability 0.70). MolNFT v1 #158621 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6NZM
- Type
- protein
- Length
- 527 residues
- Chains
- 2
- 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
- L9S
- Pockets
- 6 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 263 | 44% helix, 17% strand | Q06187 |
| D | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 264 | 44% helix, 17% strand | Q06187 |
Ligands and binding sites
- L9S · N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl) piperazin-2-yl]phenyl}urea · ligand · 2 copies · chains A, D
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 366 | 0.70 | 0.82 | 37 | L9S |
| 2 | 379 | 0.69 | 0.81 | 36 | L9S |
| 3 | 88 | 0.52 | 0.84 | 21 | empty |
| 4 | 65 | 0.51 | 0.86 | 17 | empty |
| 5 | 96 | 0.39 | 0.76 | 19 | 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 6NZM · PDBe 6NZM · UniProt Q06187
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