MolNFT v1 · #170507 · protein
Crystal structure of gsk-3B in complex with the 1H-indazole-3- carboxamide inhibitor 2
6Y9R · Glycogen synthase kinase-3 beta: “Crystal structure of gsk-3B in complex with the 1H-indazole-3- carboxamide inhibitor 2”. X-ray diffraction, 1 ligand (OH8), 4 pockets (best druggability 0.63). MolNFT v1 #170507 on GenesisL1: 3D…
- PDB
- 6Y9R
- Type
- protein
- Length
- 350 residues
- Chains
- 1
- 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
- OH8
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 350 | 34% helix, 19% strand | P49841 |
Ligands and binding sites
- OH8 · ~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{H}-indazole-3-carboxamide · ligand · chains A
- GOL · Glycerol · additive · 2 copies · chains A
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 282 | 0.63 | 0.80 | 27 | OH8 |
| 2 | 50 | 0.38 | 0.81 | 17 | empty |
| 3 | 71 | 0.33 | 0.75 | 15 | empty |
| 4 | 50 | 0.23 | 0.72 | 13 | empty |
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 6Y9R · Crystal structure of GSK-3b in complex with the 1H-indazole-3-carboxamide inhibitor 2 · the same entry in another collection · chain A against A, TM-score 1.00
- P49841 · AlphaFold monomer V2.0 prediction for glycogen synthase kinase-3 beta (P49841) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 6Y9R · PDBe 6Y9R · UniProt P49841
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