MolNFT v1 · #75873 · protein
6-amino-4-(pyrimidin-4-YL)PYRIDONES: novel glycogen synthase kinase-3 inhibitors
3Q3B · Glycogen synthase kinase-3 beta: “6-amino-4-(pyrimidin-4-YL)PYRIDONES: novel glycogen synthase kinase-3 inhibitors”. X-ray diffraction, 1 ligand (55E), 7 pockets (best druggability 0.77). MolNFT v1 #75873 on GenesisL1: 3D structure…
- PDB
- 3Q3B
- Type
- protein
- Length
- 685 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
- 55E
- Pockets
- 7 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 344 | 36% helix, 19% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 341 | 35% helix, 20% strand | P49841 |
Ligands and binding sites
- 55E · 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1059 | 0.77 | 0.79 | 80 | 55E |
| 2 | 1087 | 0.77 | 0.79 | 75 | 55E |
| 3 | 138 | 0.71 | 0.91 | 33 | empty |
| 4 | 93 | 0.47 | 0.81 | 21 | empty |
| 5 | 71 | 0.46 | 0.82 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 908 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3Q3B · 6-Amino-4-(pyrimidin-4-yl)pyridones: Novel Glycogen Synthase Kinase-3 Inhibitors · 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 3Q3B · PDBe 3Q3B · UniProt P49841
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