MolNFT v1 · #147047 · protein
Halk in complex with compound 7 N-((1S)-1-(5-fluoropyridin-2-yl) ethyl)-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)-1H- PYRROLO[2,3-B]PYRIDIN-6-amine
6E0R · ALK tyrosine kinase receptor: “Halk in complex with compound 7 N-((1S)-1-(5-fluoropyridin-2-yl)…”. X-ray diffraction, 1 ligand (HKJ), 2 pockets (best druggability 0.61). MolNFT v1 #147047 on GenesisL1: 3D structure, binding sites…
- PDB
- 6E0R
- Type
- protein
- Length
- 279 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
- HKJ
- Pockets
- 2 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ALK tyrosine kinase receptor (EC 2.7.10.1) | protein | 279 | 43% helix, 14% strand | Q9UM73 |
Ligands and binding sites
- HKJ · N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2, 3-b]pyridin-6-amine · 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 | 252 | 0.61 | 0.80 | 31 | HKJ |
| 2 | 76 | 0.40 | 0.78 | 18 | empty |
Compared structures
- 6E0R · hALK in complex with compound 7 N-((1S)-1-(5-fluoropyridin-2-yl)ethyl)-1-(5-methyl-1H-pyra… · 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 6E0R · PDBe 6E0R · UniProt Q9UM73
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