MolNFT v1 · #117211 · protein
Human JAK1 kinase in complex with compound 30 at 2.30 ångströms resolution
5E1E · Tyrosine-protein kinase JAK1: “Human JAK1 kinase in complex with compound 30 at 2.30 ångströms resolution”. X-ray diffraction, 1 ligand (5JG), 5 pockets (best druggability 0.74). MolNFT v1 #117211 on GenesisL1: 3D structure, binding…
- PDB
- 5E1E
- Type
- protein
- Length
- 563 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
- 5JG
- Pockets
- 5 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 281 | 43% helix, 20% strand | P23458 |
| B | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 282 | 43% helix, 21% strand | P23458 |
Ligands and binding sites
- 5JG · 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine · ligand · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 495 | 0.74 | 0.82 | 73 | 5JG |
| 2 | 738 | 0.70 | 0.77 | 54 | empty |
| 3 | 177 | 0.64 | 0.85 | 30 | empty |
| 4 | 214 | 0.63 | 0.83 | 31 | 5JG |
| 5 | 97 | 0.37 | 0.75 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 64 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 5E1E · Human JAK1 kinase in complex with compound 30 at 2.30 Angstroms resolution · 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 5E1E · PDBe 5E1E · UniProt P23458
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