Research workbench
JAK1 complex with 4-[(4-AMINOCYCLOHEXYL)AMINO]-3-(1H-benzimidazol-2- yl)-1H-pyridin-2-one
Analyse JAK1 complex with 4-[(4-AMINOCYCLOHEXYL)AMINO]-3-(1H-benzimidazol-2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5HX8
- Type
- protein
- Length
- 574 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
- 66P
- Pockets
- 5 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 293 | 40% helix, 18% strand | P23458 |
| B | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 281 | 42% helix, 19% strand | P23458 |
Ligands and binding sites
- 66P · 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one · 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 | 392 | 0.68 | 0.81 | 60 | 66P |
| 2 | 384 | 0.68 | 0.81 | 54 | 66P |
| 3 | 102 | 0.46 | 0.79 | 15 | empty |
| 4 | 61 | 0.46 | 0.84 | 18 | empty |
| 5 | 67 | 0.29 | 0.73 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 927 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 5HX8 · Jak1 complex with 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one · 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 5HX8 · PDBe 5HX8 · UniProt P23458
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