Research workbench
Crystal structure of DCLK1 kinase domain in complex with ruxolitinib
Analyse Crystal structure of DCLK1 kinase domain in complex with ruxolitinib in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7F3G
- Type
- protein
- Length
- 539 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isoform 4 of SERINE/THREONINE-protein kinase DCLK1
- EC
- 2.7.11.1
- UniProt
- O15075
- Ligands
- RXT
- Pockets
- 5 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isoform 4 of SERINE/THREONINE-protein kinase DCLK1 (EC 2.7.11.1) | protein | 273 | 34% helix, 21% strand | O15075 |
| B | Isoform 4 of SERINE/THREONINE-protein kinase DCLK1 (EC 2.7.11.1) | protein | 266 | 33% helix, 21% strand | O15075 |
Ligands and binding sites
- RXT · (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1159 | 0.85 | 0.86 | 94 | RXT |
| 2 | 173 | 0.59 | 0.82 | 22 | empty |
| 3 | 165 | 0.53 | 0.79 | 19 | empty |
| 4 | 154 | 0.48 | 0.77 | 27 | empty |
| 5 | 199 | 0.45 | 0.73 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 1611 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 7F3G · Crystal structure of DCLK1 kinase domain in complex with ruxolitinib · the same entry in another collection · chain A against A, TM-score 1.00
- O15075 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase DCLK1 (O15075) · a predicted model of the same protein · chain B against A, TM-score 0.92
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 O15075
- Elsewhere: RCSB PDB 7F3G · PDBe 7F3G · UniProt O15075
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.