MolNFT v1 · #142635 · protein
Crystal structure of JAK3 in complex with peficitinib
6AAK · Tyrosine-protein kinase JAK3: “Crystal structure of JAK3 in complex with peficitinib”. X-ray diffraction, 1 ligand (9T6), 8 pockets (best druggability 0.78). MolNFT v1 #142635 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6AAK
- Type
- protein
- Length
- 1,106 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase JAK3
- EC
- 2.7.10.2
- UniProt
- P52333
- Ligands
- 9T6
- Pockets
- 8 · best druggability 0.78
Structure
x-ray diffraction · 4 distinct chains · 42% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 277 | 42% helix, 21% strand | P52333 |
| B | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 285 | 43% helix, 20% strand | P52333 |
| C | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 276 | 43% helix, 20% strand | P52333 |
| D | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 268 | 41% helix, 20% strand | P52333 |
Ligands and binding sites
- 9T6 · 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2, 3-b]pyridine-5-carboxamide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 871 | 0.78 | 0.81 | 81 | 9T6 |
| 2 | 923 | 0.75 | 0.78 | 71 | 9T6 |
| 3 | 504 | 0.67 | 0.78 | 46 | 9T6 |
| 4 | 430 | 0.66 | 0.79 | 40 | 9T6 |
| 5 | 396 | 0.60 | 0.76 | 40 | empty |
Interfaces
3 interfaces between chains.
- A–B · 657 Ų buried · 4 hydrogen bonds · protein-protein
- C–D · 606 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 141 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 8 modified (phosphorylation).
Compared structures
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 P52333
- Elsewhere: RCSB PDB 6AAK · PDBe 6AAK · UniProt P52333
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.