MolNFT v1 · #18918 · protein
Gsk-3 beta complexed with alsterpaullone
1Q3W · Glycogen synthase kinase-3 beta: “Gsk-3 beta complexed with alsterpaullone”. X-ray diffraction, 1 ligand (ATU), 10 pockets (best druggability 0.72). MolNFT v1 #18918 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1Q3W
- 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
- 2.7.1.37
- UniProt
- P49841
- Ligands
- ATU
- Pockets
- 10 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glycogen synthase kinase-3 beta (EC 2.7.1.37) | protein | 344 | 35% helix, 19% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.1.37) | protein | 341 | 35% helix, 20% strand | P49841 |
Ligands and binding sites
- ATU · 9-nitro-5,12-dihydro-7H-benzo[2,3]azepino[4,5-b]indol-6-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 142 | 0.72 | 0.92 | 33 | empty |
| 2 | 428 | 0.71 | 0.81 | 40 | ATU |
| 3 | 436 | 0.70 | 0.81 | 45 | ATU |
| 4 | 447 | 0.69 | 0.80 | 37 | empty |
| 5 | 365 | 0.66 | 0.80 | 37 | empty |
Interfaces
1 interface between chains.
- A–B · 992 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 1Q3W · GSK-3 Beta complexed with Alsterpaullone · 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 1Q3W · PDBe 1Q3W · UniProt P49841
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