MolNFT v1 · #142633 · protein
Crystal structure of JAK1 in complex with peficitinib
6AAH · Tyrosine-protein kinase JAK1: “Crystal structure of JAK1 in complex with peficitinib”. X-ray diffraction, 1 ligand (9T6), 5 pockets (best druggability 0.80). MolNFT v1 #142633 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6AAH
- Type
- protein
- Length
- 571 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
- 9T6
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 285 | 42% helix, 21% strand | P23458 |
| B | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 286 | 41% helix, 21% strand | P23458 |
Ligands and binding sites
- 9T6 · 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2, 3-b]pyridine-5-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 682 | 0.80 | 0.84 | 77 | 9T6 |
| 2 | 621 | 0.74 | 0.81 | 67 | 9T6 |
| 3 | 127 | 0.55 | 0.83 | 31 | empty |
| 4 | 102 | 0.44 | 0.79 | 18 | empty |
| 5 | 98 | 0.38 | 0.75 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 502 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 6AAH · Crystal structure of JAK1 in complex with peficitinib · 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 6AAH · PDBe 6AAH · UniProt P23458
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