MolNFT v1 · #94389 · protein
JAK3 kinase domain in complex with 2-cyclopropyl-5H-PYRROLO[2,3- B]PYRAZINE-7-carboxylic acid ((S)-1,2,2-trimethyl-propyl)-amide
4HVD · Tyrosine-protein kinase JAK3: “JAK3 kinase domain in complex with 2-cyclopropyl-5H-PYRROLO[2,3- B]PYRAZINE-7-carboxylic acid…”. X-ray diffraction, 2 ligands (PHU, 933), 3 pockets (best druggability 0.74). MolNFT v1 #94389 on…
- PDB
- 4HVD
- Type
- protein
- Length
- 276 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
- PHU, 933
- Pockets
- 3 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 276 | 45% helix, 21% strand | P52333 |
Ligands and binding sites
- PHU · 1-phenylurea · ligand · chains A
- 933 · 2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-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
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 69 | 0.74 | 0.98 | 17 | PHU |
| 2 | 461 | 0.74 | 0.83 | 56 | 933 |
| 3 | 57 | 0.32 | 0.77 | 14 | empty |
Compared structures
- 4HVD · 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 4HVD · PDBe 4HVD · UniProt P52333
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