MolNFT v1 · #151847 · protein
Human JAK1 in complex with LASW1393
6HZU · Tyrosine-protein kinase JAK1: “Human JAK1 in complex with LASW1393”. X-ray diffraction, 1 ligand (GYQ), 6 pockets (best druggability 0.67). MolNFT v1 #151847 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6HZU
- Type
- protein
- Length
- 579 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
- GYQ
- Pockets
- 6 · best druggability 0.67
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 | 294 | 40% helix, 20% strand | P23458 |
| B | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 285 | 41% helix, 21% strand | P23458 |
Ligands and binding sites
- GYQ · 2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile · ligand · 2 copies · chains A, B
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 | 196 | 0.67 | 0.86 | 31 | GYQ |
| 2 | 200 | 0.64 | 0.84 | 29 | GYQ |
| 3 | 93 | 0.51 | 0.83 | 25 | empty |
| 4 | 109 | 0.49 | 0.81 | 25 | empty |
| 5 | 127 | 0.42 | 0.76 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 937 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 6HZU · Human JAK1 in complex with LASW1393 · 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 6HZU · PDBe 6HZU · UniProt P23458
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