MolNFT v1 · #70601 · protein
Crystal structure of JAK2 complexed with a potent 2,8-diaryl- quinoxaline inhibitor
3LPB · Tyrosine-protein kinase JAK2: “Crystal structure of JAK2 complexed with a potent 2,8-diaryl- quinoxaline inhibitor”. X-ray diffraction, 1 ligand (NVB), 6 pockets (best druggability 0.70). MolNFT v1 #70601 on GenesisL1: 3D structure…
- PDB
- 3LPB
- Type
- protein
- Length
- 566 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
- NVB
- Pockets
- 6 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 280 | 45% helix, 20% strand | O60674 |
| B | Tyrosine-protein kinase JAK2 (EC 2.7.10.2) | protein | 286 | 44% helix, 19% strand | O60674 |
Ligands and binding sites
- NVB · N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 430 | 0.70 | 0.81 | 49 | NVB |
| 2 | 580 | 0.67 | 0.77 | 46 | empty |
| 3 | 223 | 0.64 | 0.83 | 27 | NVB |
| 4 | 125 | 0.57 | 0.84 | 29 | empty |
| 5 | 122 | 0.36 | 0.73 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 522 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 3LPB · Crystal structure of Jak2 complexed with a potent 2,8-diaryl-quinoxaline inhibitor · 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 3LPB · PDBe 3LPB · UniProt O60674
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