Research workbench
Crystal structure of ABL2/ARG kinase in complex with dasatinib
Analyse Crystal structure of ABL2/ARG kinase in complex with dasatinib in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4XLI
- Type
- protein
- Length
- 528 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Non-specific protein-tyrosine kinase
- EC
- 2.7.10.2
- UniProt
- F8VQH0
- Ligands
- 1N1, ZN
- Pockets
- 7 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Non-specific protein-tyrosine kinase (EC 2.7.10.2) | protein | 264 | 42% helix, 19% strand | F8VQH0 |
| B | Non-specific protein-tyrosine kinase (EC 2.7.10.2) | protein | 264 | 42% helix, 18% strand | F8VQH0 |
Ligands and binding sites
- 1N1 · N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 451 | 0.69 | 0.80 | 39 | 1N1 |
| 2 | 217 | 0.60 | 0.81 | 25 | 1N1 |
| 3 | 80 | 0.52 | 0.84 | 19 | empty |
| 4 | 98 | 0.52 | 0.82 | 22 | empty |
| 5 | 191 | 0.45 | 0.74 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 774 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 4XLI · Crystal structure of Abl2/Arg kinase in complex with dasatinib · the same entry in another collection · chain B against B, TM-score 1.00
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 F8VQH0
- Elsewhere: RCSB PDB 4XLI · PDBe 4XLI · UniProt F8VQH0
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