MolNFT v1 · #151848 · protein
Human JAK3 in complex with LASW959 protein in complex with ligand
6HZV · Tyrosine-protein kinase JAK3: “Human JAK3 in complex with LASW959 protein in complex with ligand”. X-ray diffraction, 1 ligand (GYW), 11 pockets (best druggability 0.84). MolNFT v1 #151848 on GenesisL1: 3D structure, binding sites…
- PDB
- 6HZV
- Type
- protein
- Length
- 1,059 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
- GYW
- Pockets
- 11 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 43% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 266 | 44% helix, 21% strand | P52333 |
| B | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 269 | 43% helix, 19% strand | P52333 |
| C | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 265 | 44% helix, 20% strand | P52333 |
| D | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 259 | 42% helix, 21% strand | P52333 |
Ligands and binding sites
- GYW · 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 780 | 0.84 | 0.86 | 71 | GYW |
| 2 | 948 | 0.76 | 0.79 | 75 | GYW |
| 3 | 201 | 0.70 | 0.87 | 28 | GYW |
| 4 | 358 | 0.61 | 0.77 | 42 | empty |
| 5 | 209 | 0.55 | 0.78 | 33 | empty |
Interfaces
3 interfaces between chains.
- A–B · 753 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 715 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 240 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 modified (phosphorylation).
Compared structures
- 6HZV · Human JAK3 in complex with LASW959 protein in complex with ligand · the same entry in another collection · chain D against D, TM-score 1.00
- P52333 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase JAK3 (P52333) · a predicted model of the same protein · chain D against A, TM-score 0.99
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 6HZV · PDBe 6HZV · UniProt P52333
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