MolNFT v1 · #104516 · protein
Itk kinase domain in complex with inhibitor compound
4QD6 · Tyrosine-protein kinase ITK/TSK: “Itk kinase domain in complex with inhibitor compound”. X-ray diffraction, 1 ligand (30T), 4 pockets (best druggability 0.69). MolNFT v1 #104516 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4QD6
- Type
- protein
- Length
- 487 residues
- Chains
- 2
- 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
- 30T
- Pockets
- 4 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) | protein | 244 | 43% helix, 18% strand | Q08881 |
| B | Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) | protein | 243 | 42% helix, 17% strand | Q08881 |
Ligands and binding sites
- 30T · trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 382 | 0.69 | 0.81 | 39 | 30T |
| 2 | 174 | 0.55 | 0.80 | 24 | 30T |
| 3 | 188 | 0.54 | 0.78 | 26 | empty |
| 4 | 54 | 0.32 | 0.77 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 2001 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 4QD6 · ITK kinase domain in complex with inhibitor compound · 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 4QD6 · PDBe 4QD6 · UniProt Q08881
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