Research workbench
JAK1 kinase (JH1 domain) in complex with compound 26
Analyse JAK1 kinase (JH1 domain) in complex with compound 26 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4E5W
- Type
- protein
- Length
- 574 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
- 0NT
- Pockets
- 4 · best druggability 0.66
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 | 294 | 41% helix, 20% strand | P23458 |
| B | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 280 | 43% helix, 21% strand | P23458 |
Ligands and binding sites
- 0NT · [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone · ligand · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 284 | 0.66 | 0.82 | 47 | 0NT |
| 2 | 254 | 0.63 | 0.81 | 42 | 0NT |
| 3 | 67 | 0.49 | 0.84 | 19 | empty |
| 4 | 80 | 0.46 | 0.81 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1026 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
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 4E5W · PDBe 4E5W · UniProt P23458
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