MolNFT v1 · #115290 · protein
Crystal structure of janus kinase 2 in complex with N,N-dicyclopropyl- 7-[(dimethyl-1,3-thiazol-2-YL)AMINO]-10-ethyl-3-methyl-3,5,8,10- TETRAAZATRICYCLO[7.3.0.02,6] dodeca-1(9),2(6),4,7,11-pentaene-11- carboxamide
5CF5 · Tyrosine-protein kinase JAK2: “Crystal structure of janus kinase 2 in complex with N,N-dicyclopropyl…”. X-ray diffraction, 1 ligand (50W), 6 pockets (best druggability 0.71). MolNFT v1 #115290 on GenesisL1: 3D structure, binding…
- PDB
- 5CF5
- Type
- protein
- Length
- 585 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
- 50W
- Pockets
- 6 · best druggability 0.71
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 | 289 | 44% helix, 19% strand | O60674 |
| B | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 296 | 43% helix, 19% strand | O60674 |
Ligands and binding sites
- 50W · N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-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
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 470 | 0.71 | 0.81 | 51 | 50W |
| 2 | 401 | 0.68 | 0.80 | 50 | 50W |
| 3 | 513 | 0.66 | 0.77 | 42 | empty |
| 4 | 73 | 0.36 | 0.77 | 19 | empty |
| 5 | 55 | 0.32 | 0.77 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 565 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 5CF5 · 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 5CF5 · PDBe 5CF5 · UniProt O60674
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