MolNFT v1 · #88195 · protein
Structure of the human anaplastic lymphoma kinase in complex with the inhibitor 3-((1R)-1-(5-fluoro-2-METHOXYPHENYL)ETHOXY)-5-(1-methyl-1H- 1,2,3-triazol-5-YL)PYRIDIN-2-amine
4CNH · ALK tyrosine kinase receptor: “Structure of the human anaplastic lymphoma kinase in complex with the inhibitor…”. X-ray diffraction, 1 ligand (3U9), 4 pockets (best druggability 0.79). MolNFT v1 #88195 on GenesisL1: 3D structure…
- PDB
- 4CNH
- Type
- protein
- Length
- 578 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ALK tyrosine kinase receptor
- EC
- 2.7.10.1
- UniProt
- Q9UM73
- Ligands
- 3U9
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ALK tyrosine kinase receptor (EC 2.7.10.1) | protein | 285 | 43% helix, 16% strand | Q9UM73 |
| B | ALK tyrosine kinase receptor (EC 2.7.10.1) | protein | 293 | 42% helix, 17% strand | Q9UM73 |
Ligands and binding sites
- 3U9 · 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl-1H-1,2,3-triazol-5-yl)pyridin-2-amine · ligand · 3 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 | 1146 | 0.79 | 0.81 | 84 | 3U9 |
| 2 | 223 | 0.62 | 0.82 | 29 | 3U9 |
| 3 | 158 | 0.52 | 0.79 | 25 | 3U9 |
| 4 | 130 | 0.46 | 0.78 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 593 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4CNH · Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9UM73 · AlphaFold monomer V2.0 prediction for ALK tyrosine kinase receptor (Q9UM73) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q9UM73
- Elsewhere: RCSB PDB 4CNH · PDBe 4CNH · UniProt Q9UM73
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