MolNFT v1 · #18923 · protein
Gsk-3 beta complexed with indirubin-3'-monoxime
1Q41 · Glycogen synthase kinase-3 beta: “Gsk-3 beta complexed with indirubin-3'-monoxime”. X-ray diffraction, 1 ligand (IXM), 9 pockets (best druggability 0.74). MolNFT v1 #18923 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 1Q41
- Type
- protein
- Length
- 682 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
- IXM
- Pockets
- 9 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glycogen synthase kinase-3 beta (EC 2.7.1.37) | protein | 339 | 36% helix, 18% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.1.37) | protein | 343 | 35% helix, 18% strand | P49841 |
Ligands and binding sites
- IXM · (Z)-1H,1'H-[2,3']biindolylidene-3,2'-dione-3-oxime · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 517 | 0.74 | 0.82 | 64 | empty |
| 2 | 133 | 0.71 | 0.92 | 33 | empty |
| 3 | 350 | 0.71 | 0.83 | 37 | IXM |
| 4 | 392 | 0.70 | 0.82 | 36 | empty |
| 5 | 370 | 0.70 | 0.82 | 36 | IXM |
Interfaces
1 interface between chains.
- A–B · 1147 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 1Q41 · GSK-3 Beta complexed with Indirubin-3'-monoxime · 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 1Q41 · PDBe 1Q41 · UniProt P49841
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