MolNFT v1 · #150101 · protein
Crystal structure of glycogen synthase kinase-3 beta in complex with bi-91BS
6GJO: “Crystal structure of glycogen synthase kinase-3 beta in complex with bi-91BS”. X-ray diffraction, 1 ligand (F1B), 12 pockets (best druggability 0.77). MolNFT v1 #150101 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6GJO
- Type
- protein
- Length
- 692 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
- F1B
- Pockets
- 12 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 19% 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 | 349 | 33% helix, 19% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 343 | 34% helix, 19% strand | P49841 |
Ligands and binding sites
- F1B · (3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 397 | 0.77 | 0.87 | 42 | F1B |
| 2 | 452 | 0.77 | 0.85 | 46 | F1B |
| 3 | 232 | 0.60 | 0.80 | 34 | empty |
| 4 | 166 | 0.52 | 0.79 | 26 | empty |
| 5 | 51 | 0.48 | 0.86 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1405 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 6GJO · Crystal Structure of Glycogen Synthase Kinase-3 beta in Complex with BI-91BS · 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 6GJO · PDBe 6GJO · UniProt P49841
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