MolNFT v1 · #88167 · protein
Structure of the human anaplastic lymphoma kinase in complex with the inhibitor 2-((1R)-1-((3-amino-6-(2-methoxypyridin-3-YL)PYRAZIN-2-yl) OXY)ETHYL)-4-fluoro-N-methylbenzamide
4CMO · ALK tyrosine kinase receptor: “Structure of the human anaplastic lymphoma kinase in complex with the inhibitor…”. X-ray diffraction, 1 ligand (YPW), 2 pockets (best druggability 0.62). MolNFT v1 #88167 on GenesisL1: 3D structure…
- PDB
- 4CMO
- Type
- protein
- Length
- 295 residues
- Chains
- 1
- 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
- YPW
- Pockets
- 2 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ALK tyrosine kinase receptor (EC 2.7.10.1) | protein | 295 | 43% helix, 15% strand | Q9UM73 |
Ligands and binding sites
- YPW · 2-[(1R)-1-{[3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl]oxy}ethyl]-4-fluoro-N-methylbenzamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 367 | 0.62 | 0.78 | 44 | YPW |
| 2 | 51 | 0.34 | 0.79 | 15 | empty |
Compared structures
- 4CMO · 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 4CMO · PDBe 4CMO · UniProt Q9UM73
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