MolNFT v1 · #165265 · protein
Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity
6TPF · Tyrosine-protein kinase JAK1: “Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity”. X-ray diffraction, 1 ligand (NTQ), 3 pockets (best druggability 0.75). MolNFT v1 #165265 on…
- PDB
- 6TPF
- Type
- protein
- Length
- 566 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase JAK1
- EC
- 2.7.10.2
- UniProt
- P23458
- Ligands
- NTQ
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 288 | 42% helix, 20% strand | P23458 |
| B | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 278 | 42% helix, 20% strand | P23458 |
Ligands and binding sites
- NTQ · (1~{S})-2,2-bis(fluoranyl)-~{N}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl) cyclohexyl]cyclopropane-1-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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 605 | 0.75 | 0.82 | 73 | NTQ |
| 2 | 386 | 0.70 | 0.82 | 57 | NTQ |
| 3 | 58 | 0.26 | 0.72 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 993 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 6TPF · Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype… · the same entry in another collection · chain A against A, TM-score 1.00
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 P23458
- Elsewhere: RCSB PDB 6TPF · PDBe 6TPF · UniProt P23458
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