MolNFT v1 · #164894 · protein
Glycogen synthase kinase-3 beta (GSK3B) in complex with ligand 1
6TCU: “Glycogen synthase kinase-3 beta (GSK3B) in complex with ligand 1”. X-ray diffraction, 1 ligand (N1Q), 4 pockets (best druggability 0.63). MolNFT v1 #164894 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6TCU
- 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
- N1Q
- 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
- N1Q · 5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl) piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide · ligand · chains A
- ACT · Acetate ion · additive · 2 copies · 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 | 285 | 0.63 | 0.80 | 27 | N1Q |
| 2 | 54 | 0.33 | 0.78 | 21 | empty |
| 3 | 71 | 0.32 | 0.75 | 19 | empty |
| 4 | 53 | 0.23 | 0.72 | 14 | empty |
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 6TCU · Glycogen synthase kinase-3 beta (GSK3b) in complex with ligand 1 · 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 6TCU · PDBe 6TCU · UniProt P49841
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