Research workbench
Glycogen synthase kinase-3 beta in complex with 3-indolyl-4- arylmaleimide inhibitor
Analyse Glycogen synthase kinase-3 beta in complex with 3-indolyl-4- arylmaleimide… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1R0E
- Type
- protein
- Length
- 688 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
- DFN
- Pockets
- 8 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glycogen synthase kinase-3 beta (EC 2.7.1.37) | protein | 344 | 36% helix, 19% strand | P49841 |
Ligands and binding sites
- DFN · 3-[3-(2,3-dihydroxy-propylamino)-phenyl]-4-(5-fluoro-1-methyl-1H-indol-3-yl)-pyrrole-2,5-dione · ligand · 2 copies · chains A, B
- FLC · Citrate anion · additive · 2 copies · chains A, B
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 | 1068 | 0.80 | 0.82 | 70 | FLC, DFN |
| 2 | 1078 | 0.80 | 0.81 | 77 | FLC, DFN |
| 3 | 75 | 0.71 | 0.96 | 26 | empty |
| 4 | 79 | 0.47 | 0.82 | 22 | empty |
| 5 | 131 | 0.39 | 0.74 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 1433 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 1R0E · Glycogen synthase kinase-3 beta in complex with 3-indolyl-4-arylmaleimide inhibitor · 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 1R0E · PDBe 1R0E · UniProt P49841
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