MolNFT v1 · #76316 · protein
Crystal structure of itk inhibitor complex
3QGY · Tyrosine-protein kinase ITK/TSK: “Crystal structure of itk inhibitor complex”. X-ray diffraction, 2 ligands (PQC, L7O), 2 pockets (best druggability 0.66). MolNFT v1 #76316 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3QGY
- Type
- protein
- Length
- 491 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
- PQC, L7O
- Pockets
- 2 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) | protein | 246 | 40% helix, 18% strand | Q08881 |
| B | Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) | protein | 245 | 40% helix, 18% strand | Q08881 |
Ligands and binding sites
- PQC · 3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide · ligand · chains A
- L7O · N-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydropyridin-3-yl}-4-(piperidin-1-yl)benzamide · ligand · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 353 | 0.66 | 0.80 | 34 | PQC |
| 2 | 374 | 0.65 | 0.79 | 33 | L7O |
Interfaces
1 interface between chains.
- A–B · 59 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
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 3QGY · PDBe 3QGY · UniProt Q08881
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