MolNFT v1 · #114457 · protein
Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with bms-824171 aka 6-[(3R)-3-(4-tert-bu tylbenzamido) piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) PHENYL]AMINO}PYRIDINE- 3-carboxamide
5BQ0 · Tyrosine-protein kinase btk: “Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with bms-824171 aka…”. X-ray diffraction, 1 ligand (4US), 2 pockets (best druggability 0.70). MolNFT v1 #114457 on GenesisL1: 3D…
- PDB
- 5BQ0
- Type
- protein
- Length
- 265 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
- 4US
- Pockets
- 2 · best druggability 0.70
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 | 265 | 42% helix, 17% strand | Q06187 |
Ligands and binding sites
- 4US · 4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl) carbonyl]-9H-carbazole-1-carboxamide · ligand · chains A
- EDO · 1,2-ethanediol · additive · 2 copies · 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 | 416 | 0.70 | 0.81 | 59 | 4US, EDO |
| 2 | 100 | 0.36 | 0.74 | 19 | EDO |
Compared structures
- 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 0.97
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 5BQ0 · PDBe 5BQ0 · UniProt Q06187
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