MolNFT v1 · #157692 · protein
Structure of the human JAK1 kinase domain with compound 56
6N7C · Tyrosine-protein kinase JAK1: “Structure of the human JAK1 kinase domain with compound 56”. X-ray diffraction, 1 ligand (KF1), 7 pockets (best druggability 0.72). MolNFT v1 #157692 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6N7C
- Type
- protein
- Length
- 548 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
- KF1
- Pockets
- 7 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 275 | 43% helix, 21% strand | P23458 |
| B | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 273 | 42% helix, 21% strand | P23458 |
Ligands and binding sites
- KF1 · N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 621 | 0.72 | 0.79 | 64 | KF1 |
| 2 | 521 | 0.70 | 0.80 | 48 | GOL, KF1 |
| 3 | 59 | 0.45 | 0.84 | 13 | empty |
| 4 | 96 | 0.37 | 0.75 | 20 | empty |
| 5 | 71 | 0.34 | 0.76 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 566 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 6N7C · Structure of the human JAK1 kinase domain with compound 56 · 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 6N7C · PDBe 6N7C · UniProt P23458
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