MolNFT v1 · #115289 · protein
Crystal structure of janus kinase 2 in complex with N,N-dicyclopropyl- 10-ethyl-7-[(3-METHOXYPROPYL)AMINO] -3-methyl-3,5,8,10- TETRAAZATRICYCLO[7.3.0.0,6] dodeca-1(9),2(6),4,7,11-pentaene-11- carboxamide
5CF4 · Tyrosine-protein kinase JAK2: “Crystal structure of janus kinase 2 in complex with N,N-dicyclopropyl- 10-ethyl-7-[(3-METHOXYPROPYL)AMINO]…”. X-ray diffraction, 1 ligand (50Y), 5 pockets (best druggability 0.70). MolNFT v1 #115289 on…
- PDB
- 5CF4
- Type
- protein
- Length
- 578 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase JAK2
- EC
- 2.7.10.2
- UniProt
- O60674
- Ligands
- 50Y
- Pockets
- 5 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 285 | 43% helix, 19% strand | O60674 |
| B | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 293 | 43% helix, 19% strand | O60674 |
Ligands and binding sites
- 50Y · N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 441 | 0.70 | 0.81 | 54 | 50Y |
| 2 | 615 | 0.67 | 0.77 | 59 | empty |
| 3 | 216 | 0.61 | 0.81 | 29 | 50Y |
| 4 | 128 | 0.60 | 0.85 | 29 | empty |
| 5 | 56 | 0.26 | 0.73 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 550 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 5CF4 · Crystal structure of janus kinase 2 in complex with… · 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 O60674
- Elsewhere: RCSB PDB 5CF4 · PDBe 5CF4 · UniProt O60674
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