Research workbench
Glycogen synthase kinase 3BETA inhibitor complex
Analyse Glycogen synthase kinase 3BETA inhibitor complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3F88
- Type
- protein
- Length
- 682 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
- UniProt
- P49841
- Ligands
- 3HT, 2HT
- Pockets
- 5 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 341 | 29% helix, 20% strand | P49841 |
Ligands and binding sites
- 3HT · 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione · ligand · 2 copies · chains A, B
- 2HT · 3-methylbenzonitrile · 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 | 231 | 0.64 | 0.82 | 26 | 3HT, 2HT |
| 2 | 316 | 0.63 | 0.79 | 45 | 3HT, 2HT |
| 3 | 134 | 0.40 | 0.74 | 29 | empty |
| 4 | 82 | 0.34 | 0.75 | 17 | empty |
| 5 | 93 | 0.33 | 0.74 | 20 | empty |
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 3F88 · glycogen synthase Kinase 3beta inhibitor complex · 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 P49841
- Elsewhere: RCSB PDB 3F88 · PDBe 3F88 · UniProt P49841
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