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Crystal structure of GSK3B in complex with inhibitor 1R
Analyse Crystal structure of GSK3B in complex with inhibitor 1R in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4J71
- Type
- protein
- Length
- 696 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glycogen synthase kinase-3 beta
- EC
- 2.7.11.26, 2.7.11.1
- UniProt
- P49841
- Ligands
- 1JX, SO4, CL
- Pockets
- 6 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 348 | 34% helix, 20% strand | P49841 |
Ligands and binding sites
- 1JX · (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 572 | 0.76 | 0.83 | 55 | 1JX |
| 2 | 435 | 0.75 | 0.84 | 36 | 1JX |
| 3 | 341 | 0.62 | 0.78 | 42 | empty |
| 4 | 156 | 0.48 | 0.77 | 22 | empty |
| 5 | 75 | 0.35 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 989 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
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 P49841
- Elsewhere: RCSB PDB 4J71 · PDBe 4J71 · UniProt P49841
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