MolNFT v1 · #103772 · protein
Itk kinase domain with compound gne-9822
4PQN · Tyrosine-protein kinase ITK/TSK: “Itk kinase domain with compound gne-9822”. X-ray diffraction, 2 ligands (2W6, P4G), 1 pocket (best druggability 0.58). MolNFT v1 #103772 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4PQN
- Type
- protein
- Length
- 240 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase ITK/TSK
- EC
- 2.7.10.2
- UniProt
- Q08881
- Ligands
- 2W6, P4G
- Pockets
- 1 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) | protein | 240 | 45% helix, 17% strand | Q08881 |
Ligands and binding sites
- 2W6 · N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide · ligand · chains A
- P4G · 1-ethoxy-2-(2-ethoxyethoxy)ethane · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 311 | 0.58 | 0.77 | 34 | 2W6 |
Compared structures
- 4PQN · ITK kinase domain with compound GNE-9822 · the same entry in another collection · chain A against A, 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 Q08881
- Elsewhere: RCSB PDB 4PQN · PDBe 4PQN · UniProt Q08881
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