MolNFT v1 · #94727 · protein
The JAK1 kinase domain in complex with inhibitor
4I5C · Tyrosine-protein kinase JAK1: “The JAK1 kinase domain in complex with inhibitor”. X-ray diffraction, 1 ligand (C5I), 6 pockets (best druggability 0.75). MolNFT v1 #94727 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4I5C
- Type
- protein
- Length
- 574 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase JAK1
- EC
- 2.7.10.2
- UniProt
- P23458
- Ligands
- C5I
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 281 | 42% helix, 20% strand | P23458 |
| B | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 293 | 40% helix, 19% strand | P23458 |
Ligands and binding sites
- C5I · 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 4 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 477 | 0.75 | 0.84 | 57 | C5I |
| 2 | 191 | 0.63 | 0.84 | 31 | EDO, C5I |
| 3 | 144 | 0.61 | 0.85 | 29 | empty |
| 4 | 67 | 0.32 | 0.75 | 21 | empty |
| 5 | 71 | 0.31 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 931 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
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 P23458
- Elsewhere: RCSB PDB 4I5C · PDBe 4I5C · UniProt P23458
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