MolNFT v1 · #99356 · protein
Crystal structure of itk in complex with compound 8 [4- (carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3- carboxamide]
4M13 · Tyrosine-protein kinase ITK/TSK: “Crystal structure of itk in complex with compound 8 [4- (carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyraz…”. X-ray diffraction, 1 ligand (1E0), 1 pocket (best druggability 0.77). MolNFT v1…
- PDB
- 4M13
- Type
- protein
- Length
- 264 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
- 1E0
- Pockets
- 1 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) | protein | 264 | 43% helix, 17% strand | Q08881 |
Ligands and binding sites
- 1E0 · 4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide · 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 | 439 | 0.77 | 0.85 | 56 | 1E0 |
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 4M13 · PDBe 4M13 · UniProt Q08881
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