MolNFT v1 · #85435 · protein
GSK3B in complex with inhibitor
4ACC · Glycogen synthase kinase-3 beta: “GSK3B in complex with inhibitor”. X-ray diffraction, 1 ligand (7YG), 9 pockets (best druggability 0.80). MolNFT v1 #85435 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4ACC
- Type
- protein
- Length
- 700 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glycogen synthase kinase-3 beta
- EC
- 2.7.11.1, 2.7.11.26
- UniProt
- P49841
- Ligands
- 7YG
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glycogen synthase kinase-3 beta (EC 2.7.11.1, 2.7.11.26) | protein | 350 | 35% helix, 19% strand | P49841 |
Ligands and binding sites
- 7YG · 3-amino-6-(4-{[2-(dimethylamino)ethyl]sulfamoyl}phenyl)-N-pyridin-3-ylpyrazine-2-carboxamide · ligand · 2 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 989 | 0.80 | 0.81 | 77 | 7YG |
| 2 | 1076 | 0.79 | 0.81 | 83 | 7YG |
| 3 | 107 | 0.76 | 0.97 | 32 | empty |
| 4 | 98 | 0.47 | 0.80 | 22 | empty |
| 5 | 107 | 0.41 | 0.77 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 1412 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 4ACC · GSK3b in complex with inhibitor · 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 4ACC · PDBe 4ACC · UniProt P49841
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