MolNFT v1 · #143855 · protein
Crystal structure of JAK1 in complex with compound 25
6BBU · Tyrosine-protein kinase JAK1: “Crystal structure of JAK1 in complex with compound 25”. X-ray diffraction, 1 ligand (D7D), 1 pocket (best druggability 0.73). MolNFT v1 #143855 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6BBU
- Type
- protein
- Length
- 281 residues
- Chains
- 1
- 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
- D7D
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 281 | 40% helix, 21% strand | P23458 |
Ligands and binding sites
- D7D · N-{cis-3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl) amino]cyclobutyl}propane-1-sulfonamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 412 | 0.73 | 0.84 | 57 | D7D |
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 6BBU · Crystal Structure of JAK1 in complex with compound 25 · 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 6BBU · PDBe 6BBU · UniProt P23458
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