MolNFT v1 · #79987 · protein
Co-crystal structure of JAK2 with thienopyridine 19
3TJD · Tyrosine-protein kinase JAK2: “Co-crystal structure of JAK2 with thienopyridine 19”. X-ray diffraction, 1 ligand (6TP), 4 pockets (best druggability 0.74). MolNFT v1 #79987 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3TJD
- Type
- protein
- Length
- 575 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
- 6TP
- Pockets
- 4 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 286 | 44% helix, 18% strand | O60674 |
| B | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 289 | 41% helix, 19% strand | O60674 |
Ligands and binding sites
- 6TP · 4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthieno[3,2-c]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
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 649 | 0.74 | 0.81 | 71 | 6TP |
| 2 | 599 | 0.73 | 0.81 | 55 | 6TP |
| 3 | 569 | 0.69 | 0.78 | 46 | empty |
| 4 | 78 | 0.32 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 545 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 3TJD · co-crystal structure of Jak2 with thienopyridine 19 · 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 3TJD · PDBe 3TJD · UniProt O60674
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