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Crystal structure of 5-chloroindoline-2,3-dione covalently bound to the pH domain of BRUTON'S tyrosine kinase mutant R28C
Analyse Crystal structure of 5-chloroindoline-2,3-dione covalently bound to the pH… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6YYF
- Type
- protein
- Length
- 308 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
- 3IS, ZN, MG
- Pockets
- 6 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 16% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 156 | 15% helix, 38% strand | Q06187 |
| B | Tyrosine-protein kinase btk (EC 2.7.10.2) | protein | 152 | 16% helix, 41% strand | Q06187 |
Ligands and binding sites
- 3IS · 5-chloranyl-1,3-dihydroindol-2-one · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 374 | 0.67 | 0.80 | 37 | 3IS |
| 2 | 188 | 0.56 | 0.81 | 25 | empty |
| 3 | 75 | 0.41 | 0.79 | 19 | empty |
| 4 | 68 | 0.40 | 0.79 | 19 | empty |
| 5 | 93 | 0.34 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 621 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 6YYF · Crystal Structure of 5-chloroindoline-2,3-dione covalently bound to the PH domain of… · 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 B 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 6YYF · PDBe 6YYF · UniProt Q06187
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