MolNFT v1 · #94392 · protein
JAK3 kinase domain in complex with 2-cyclopropyl-5H-PYRROLO[2,3- B]PYRAZINE-7-carboxylic acid ((R)-2-hydroxy-1,2-dimethyl-propyl
4HVH · Tyrosine-protein kinase JAK3: “JAK3 kinase domain in complex with 2-cyclopropyl-5H-PYRROLO[2,3- B]PYRAZINE-7-carboxylic acid…”. X-ray diffraction, 1 ligand (19R), 5 pockets (best druggability 0.74). MolNFT v1 #94392 on GenesisL1: 3D…
- PDB
- 4HVH
- Type
- protein
- Length
- 278 residues
- Chains
- 1
- 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
- 19R
- Pockets
- 5 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 278 | 44% helix, 21% strand | P52333 |
Ligands and binding sites
- 19R · 2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 67 | 0.74 | 0.98 | 18 | empty |
| 2 | 250 | 0.65 | 0.82 | 32 | 19R |
| 3 | 133 | 0.50 | 0.80 | 26 | empty |
| 4 | 55 | 0.32 | 0.77 | 15 | empty |
| 5 | 55 | 0.28 | 0.74 | 14 | empty |
Compared structures
- 4HVH · JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic… · 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 0.97
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 4HVH · PDBe 4HVH · UniProt P52333
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