Research workbench
Identification of a glycogen synthase kinase-3B inhibitor that attenuates hyperactivity in clock mutant mice
Analyse Identification of a glycogen synthase kinase-3B inhibitor that attenuates… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3SD0
- Type
- protein
- Length
- 699 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
- TSK
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 350 | 34% helix, 19% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 349 | 36% helix, 18% strand | P49841 |
Ligands and binding sites
- TSK · 3-(5-fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)-1H-pyrrole-2,5-dione · ligand · 2 copies · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1057 | 0.80 | 0.82 | 81 | TSK, EPE |
| 2 | 1107 | 0.80 | 0.81 | 83 | TSK, EPE |
| 3 | 89 | 0.76 | 0.98 | 31 | empty |
| 4 | 104 | 0.46 | 0.79 | 23 | empty |
| 5 | 161 | 0.45 | 0.75 | 30 | empty |
Interfaces
1 interface between chains.
- A–B · 1503 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 3SD0 · Identification of a Glycogen Synthase Kinase-3b Inhibitor that Attenuates Hyperactivity… · 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 3SD0 · PDBe 3SD0 · UniProt P49841
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