MolNFT v1 · #103729 · protein
Itk kinase domain with compound 11 (N-[1-(3-cyanobenzyl)-1H-pyrazol-4- yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide)
4PPA · Tyrosine-protein kinase ITK/TSK: “Itk kinase domain with compound 11 (N-[1-(3-cyanobenzyl)-1H-pyrazol-4…”. X-ray diffraction, 1 ligand (2VU), 2 pockets (best druggability 0.70). MolNFT v1 #103729 on GenesisL1: 3D structure, binding…
- PDB
- 4PPA
- Type
- protein
- Length
- 478 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
- 2VU
- Pockets
- 2 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) | protein | 239 | 43% helix, 19% strand | Q08881 |
Ligands and binding sites
- 2VU · N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide · ligand · 2 copies · chains A, 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 | 485 | 0.70 | 0.80 | 47 | 2VU |
| 2 | 427 | 0.66 | 0.78 | 46 | 2VU |
Interfaces
1 interface between chains.
- A–B · 1851 Ų buried · 29 hydrogen bonds · protein-protein
Compared structures
- 4PPA · ITK kinase domain with compound 11 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-6-(1H-PYRAZOL-4… · 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 4PPA · PDBe 4PPA · UniProt Q08881
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