MolNFT v1 · #63073 · protein
Crystal structures of JAK1 and JAK2 inhibitor complexes
3EYG · Tyrosine-protein kinase: “Crystal structures of JAK1 and JAK2 inhibitor complexes”. X-ray diffraction, 1 ligand (MI1), 2 pockets (best druggability 0.63). MolNFT v1 #63073 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3EYG
- Type
- protein
- Length
- 282 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase
- EC
- 2.7.10.2
- UniProt
- Q59GQ2
- Ligands
- MI1
- Pockets
- 2 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase (EC 2.7.10.2) | protein | 282 | 41% helix, 20% strand | Q59GQ2 |
Ligands and binding sites
- MI1 · 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile · 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 | 209 | 0.63 | 0.83 | 28 | MI1 |
| 2 | 82 | 0.45 | 0.80 | 18 | empty |
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 3EYG · Crystal structures of JAK1 and JAK2 inhibitor complexes · 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 Q59GQ2
- Elsewhere: RCSB PDB 3EYG · PDBe 3EYG · UniProt Q59GQ2
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