MolNFT v1 · #188660 · protein
Crystal structure of human GSK3B in complex with ARN9133
7U33 · Glycogen synthase kinase-3 beta: “Crystal structure of human GSK3B in complex with ARN9133”. X-ray diffraction, 2 ligands (L7R, CL), 9 pockets (best druggability 0.82). MolNFT v1 #188660 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7U33
- Type
- protein
- Length
- 696 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
- L7R, CL
- Pockets
- 9 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 350 | 35% helix, 18% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 346 | 36% helix, 17% strand | P49841 |
Ligands and binding sites
- L7R · 3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1040 | 0.82 | 0.83 | 73 | L7R |
| 2 | 1006 | 0.80 | 0.82 | 79 | L7R |
| 3 | 121 | 0.75 | 0.95 | 29 | empty |
| 4 | 101 | 0.48 | 0.80 | 23 | empty |
| 5 | 102 | 0.45 | 0.79 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 1540 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
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 7U33 · PDBe 7U33 · UniProt P49841
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