MolNFT v1 · #108224 · protein
JAK3 in complex with a covalent EGFR inhibitor
4V0G · Tyrosine-protein kinase JAK3: “JAK3 in complex with a covalent EGFR inhibitor”. X-ray diffraction, 1 ligand (G9B), 4 pockets (best druggability 0.70). MolNFT v1 #108224 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4V0G
- Type
- protein
- Length
- 543 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
- G9B
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 269 | 42% helix, 21% strand | P52333 |
| B | Tyrosine-protein kinase JAK3 (EC 2.7.10.2) | protein | 274 | 41% helix, 18% strand | P52333 |
Ligands and binding sites
- G9B · N-[3-(2-{3-amino-6-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrazin-2-yl}-1H-benzimidazol-1-yl)phenyl]propanamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 619 | 0.70 | 0.78 | 48 | G9B |
| 2 | 457 | 0.67 | 0.79 | 36 | G9B |
| 3 | 401 | 0.63 | 0.78 | 40 | empty |
| 4 | 319 | 0.62 | 0.79 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 741 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified, 2 covalent (phosphorylation, covalent ligand).
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 4V0G · PDBe 4V0G · UniProt P52333
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