MolNFT v1 · #71596 · protein
X-ray crystal structure of itk complexed with sunitinib
3MIY · Tyrosine-protein kinase ITK/TSK: “X-ray crystal structure of itk complexed with sunitinib”. X-ray diffraction, 1 ligand (B49), 3 pockets (best druggability 0.72). MolNFT v1 #71596 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3MIY
- Type
- protein
- Length
- 479 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
- B49
- Pockets
- 3 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) | protein | 239 | 46% helix, 17% strand | Q08881 |
| B | Tyrosine-protein kinase ITK/TSK (EC 2.7.10.2) | protein | 240 | 45% helix, 18% strand | Q08881 |
Ligands and binding sites
- B49 · N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 529 | 0.72 | 0.81 | 55 | empty |
| 2 | 197 | 0.57 | 0.80 | 28 | B49 |
| 3 | 194 | 0.57 | 0.80 | 27 | B49 |
Interfaces
1 interface between chains.
- A–B · 1480 Ų buried · 40 hydrogen bonds · 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 3MIY · PDBe 3MIY · UniProt Q08881
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