MolNFT v1 · #149993 · protein
Human JAK1 kinase domain in complex with inhibitor
6GGH · Tyrosine-protein kinase JAK1: “Human JAK1 kinase domain in complex with inhibitor”. X-ray diffraction, 1 ligand (EYQ), 3 pockets (best druggability 0.77). MolNFT v1 #149993 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6GGH
- Type
- protein
- Length
- 568 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
- EYQ
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 286 | 42% 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
- EYQ · ~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 729 | 0.77 | 0.82 | 63 | EYQ |
| 2 | 670 | 0.74 | 0.80 | 60 | EYQ |
| 3 | 52 | 0.25 | 0.73 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 985 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 6GGH · Human jak1 kinase domain in complex with 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 6GGH · PDBe 6GGH · UniProt P23458
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