MolNFT v1 · #167933 · protein
BRUTON'S tyrosine kinase in complex with compound 6
6W06 · Tyrosine-protein kinase btk: “BRUTON'S tyrosine kinase in complex with compound 6”. X-ray diffraction, 1 ligand (S5M), 3 pockets (best druggability 0.70). MolNFT v1 #167933 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6W06
- Type
- protein
- Length
- 267 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
- S5M
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 267 | 43% helix, 17% strand | Q06187 |
Ligands and binding sites
- S5M · 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide · ligand · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
- DTT · 2,3-dihydroxy-1,4-dithiobutane · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 387 | 0.70 | 0.82 | 49 | S5M |
| 2 | 74 | 0.53 | 0.86 | 19 | empty |
| 3 | 81 | 0.38 | 0.77 | 18 | empty |
Modifications
Observed in the structure: 1 covalent (additive adduct).
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 6W06 · PDBe 6W06 · UniProt Q06187
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