MolNFT v1 · #144897 · protein
Crystal structure of inhibitory protein SOCS1 in complex with JAK1 kinase domain
6C7Y · Tyrosine-protein kinase JAK1: “Crystal structure of inhibitory protein SOCS1 in complex with JAK1 kinase domain”. X-ray diffraction, 2 ligands (ADP, MG), 5 pockets (best druggability 0.72). MolNFT v1 #144897 on GenesisL1: 3D…
- PDB
- 6C7Y
- Type
- protein
- Length
- 391 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase JAK1; Suppressor of cytokine signaling 1
- EC
- 2.7.10.2
- UniProt
- P23458, B6RCQ2
- Ligands
- ADP, MG
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase JAK1 (EC 2.7.10.2) | protein | 274 | 39% helix, 16% strand | P23458 |
| B | Suppressor of cytokine signaling 1 | protein | 117 | 27% helix, 27% strand | B6RCQ2 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
- ACT · Acetate ion · additive · chains 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 313 | 0.72 | 0.85 | 42 | ADP, MG |
| 2 | 58 | 0.55 | 0.88 | 12 | empty |
| 3 | 119 | 0.55 | 0.83 | 25 | EDO |
| 4 | 70 | 0.49 | 0.84 | 16 | empty |
| 5 | 59 | 0.38 | 0.80 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 1327 Ų buried · 20 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 6C7Y · Crystal structure of inhibitory protein SOCS1 in complex with JAK1 kinase domain · 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
- Every structure of UniProt B6RCQ2
- Elsewhere: RCSB PDB 6C7Y · PDBe 6C7Y · UniProt P23458 · UniProt B6RCQ2
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