MolNFT v1 · #104938 · protein
Crystal structure of JAK3 complexed to N-[3-(6-phenylamino-pyrazin-2- yl)-3H-benzoimidazol-5-yl]-acrylamide
4QPS · Tyrosine-protein kinase JAK3: “Crystal structure of JAK3 complexed to N-[3-(6-phenylamino-pyrazin-2- yl)-3H-benzoimidazol-5-yl]-acrylamide”. X-ray diffraction, 1 ligand (37Q), 4 pockets (best druggability 0.80). MolNFT v1 #104938 on…
- PDB
- 4QPS
- Type
- protein
- Length
- 546 residues
- Chains
- 2
- 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
- 37Q
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 270 | 43% helix, 21% strand | P52333 |
| C | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 276 | 45% helix, 22% strand | P52333 |
Ligands and binding sites
- 37Q · N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide · ligand · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1050 | 0.80 | 0.82 | 111 | 37Q |
| 2 | 192 | 0.53 | 0.78 | 30 | empty |
| 3 | 122 | 0.40 | 0.75 | 17 | empty |
| 4 | 65 | 0.32 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–C · 546 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 4QPS · Crystal structure of Jak3 complexed to N-[3-(6-Phenylamino-pyrazin-2-yl)-3H-benzoimidazol… · the same entry in another collection · chain A against A, TM-score 1.00
- P52333 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase JAK3 (P52333) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 4QPS · PDBe 4QPS · UniProt P52333
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