Research workbench
Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with 4-[2-fluoro-3-(4-oxo -3,4-dihydroquinazolin-3-yl) phenyl]-7-(2-hydroxypropan-2-Y L)-9H-carbazole-1-carboxamide
Analyse Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5JRS
- Type
- protein
- Length
- 498 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
- 6MV
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 258 | 43% helix, 18% strand | Q06187 |
| B | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 240 | 45% helix, 18% strand | Q06187 |
Ligands and binding sites
- 6MV · 4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 505 | 0.71 | 0.80 | 62 | 6MV |
| 2 | 528 | 0.69 | 0.79 | 59 | 6MV |
| 3 | 143 | 0.43 | 0.75 | 18 | empty |
| 4 | 60 | 0.42 | 0.81 | 17 | empty |
| 5 | 75 | 0.39 | 0.78 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 539 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 5JRS · Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with… · 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 0.99
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 5JRS · PDBe 5JRS · UniProt Q06187
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