MolNFT v1 · #95614 · protein
JAK1 kinase (JH1 domain) in complex with the inhibitor (trans-4-{2- [(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)- YL}CYCLOHEXYL)ACETONITRILE
4IVC · Tyrosine-protein kinase JAK1: “JAK1 kinase (JH1 domain) in complex with the inhibitor (trans-4-{2…”. X-ray diffraction, 1 ligand (1J6), 5 pockets (best druggability 0.74). MolNFT v1 #95614 on GenesisL1: 3D structure, binding sites…
- PDB
- 4IVC
- Type
- protein
- Length
- 575 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
- 1J6
- Pockets
- 5 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 293 | 41% helix, 19% strand | P23458 |
| B | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 282 | 43% helix, 20% strand | P23458 |
Ligands and binding sites
- 1J6 · (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 436 | 0.74 | 0.83 | 54 | 1J6 |
| 2 | 425 | 0.73 | 0.83 | 55 | 1J6 |
| 3 | 56 | 0.50 | 0.86 | 15 | empty |
| 4 | 79 | 0.33 | 0.75 | 20 | empty |
| 5 | 53 | 0.26 | 0.73 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 936 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 4IVC · JAK1 kinase (JH1 domain) in complex with the inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
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 4IVC · PDBe 4IVC · UniProt P23458
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