MolNFT v1 · #150215 · protein
Crystal structure of glycogen synthase kinase-3 beta (GSK3B) in complex with pik-75
6GN1: “Crystal structure of glycogen synthase kinase-3 beta (GSK3B) in complex with pik-75”. X-ray diffraction, 2 ligands (F4N, CL), 8 pockets (best druggability 0.81). MolNFT v1 #150215 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6GN1
- Type
- protein
- Length
- 680 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, 2.7.11.1
- UniProt
- P49841
- Ligands
- F4N, CL
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, A | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 340 | 35% helix, 20% strand | P49841 |
Ligands and binding sites
- F4N · ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl) methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide · ligand · 2 copies · chains B, A
- CL · Chloride ion · ion · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 939 | 0.81 | 0.82 | 88 | F4N |
| 2 | 218 | 0.54 | 0.77 | 28 | empty |
| 3 | 207 | 0.52 | 0.77 | 27 | empty |
| 4 | 154 | 0.42 | 0.74 | 28 | empty |
| 5 | 66 | 0.42 | 0.81 | 20 | empty |
Interfaces
1 interface between chains.
- B–A · 531 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 6GN1 · Crystal Structure of Glycogen synthase kinase-3 beta (GSK3B) in Complex with PIK-75 · 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 6GN1 · PDBe 6GN1 · UniProt P49841
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