Research workbench
Identification of 2-(4-PYRIDYL)THIENOPYRIDINONES as gsk-3BETA inhibitors
Analyse Identification of 2-(4-PYRIDYL)THIENOPYRIDINONES as gsk-3BETA inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3ZRK
- Type
- protein
- Length
- 742 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glycogen synthase kinase-3 beta; Proto-oncogene FRAT1
- EC
- 2.7.11.26
- UniProt
- P49841, Q92837
- Ligands
- ZRK, SO4
- Pockets
- 8 · best druggability 0.72
Structure
x-ray diffraction · 4 distinct chains · 37% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 347 | 34% helix, 19% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 349 | 34% helix, 19% strand | P49841 |
| X | Proto-oncogene FRAT1 | protein | 24 | 75% helix, 0% strand | Q92837 |
| Y | Proto-oncogene FRAT1 | protein | 22 | 82% helix, 0% strand | Q92837 |
Ligands and binding sites
- ZRK · 2-(4-pyridinyl)furo[3,2-c]pyridin-4(5H)-one · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
- GOL · Glycerol · additive · 3 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 766 | 0.72 | 0.78 | 69 | empty |
| 2 | 224 | 0.61 | 0.80 | 26 | ZRK |
| 3 | 239 | 0.59 | 0.79 | 26 | ZRK |
| 4 | 282 | 0.51 | 0.74 | 30 | empty |
| 5 | 154 | 0.44 | 0.75 | 35 | empty |
Interfaces
3 interfaces between chains.
- A–B · 942 Ų buried · 12 hydrogen bonds · protein-protein
- A–X · 792 Ų buried · 6 hydrogen bonds · protein-protein
- B–Y · 742 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 3ZRK · Identification of 2-(4-pyridyl)thienopyridi s as GSK-3beta inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
- Q92837 · AlphaFold monomer V2.0 prediction for proto-oncogene FRAT1 (Q92837) · a predicted model of the same protein · chain X against A, TM-score 0.84
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
- Every structure of UniProt Q92837
- Elsewhere: RCSB PDB 3ZRK · PDBe 3ZRK · UniProt P49841 · UniProt Q92837
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