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Crystal structure of human glycogen synthase kinase 3 beta (GSK3B) in complex with inhibitor 142
Analyse Crystal structure of human glycogen synthase kinase 3 beta (GSK3B) in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3SAY
- 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
- UniProt
- P49841
- Ligands
- OFT
- Pockets
- 7 · best druggability 0.75
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) | protein | 348 | 34% helix, 19% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 348 | 35% helix, 18% strand | P49841 |
Ligands and binding sites
- OFT · (3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide · ligand · 2 copies · chains A, B
- MLA · Malonic acid · additive · 2 copies · chains A, B
- FMT · Formic acid · additive · chains A
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 304 | 0.75 | 0.87 | 33 | OFT |
| 2 | 304 | 0.74 | 0.86 | 36 | OFT |
| 3 | 279 | 0.69 | 0.84 | 49 | empty |
| 4 | 379 | 0.59 | 0.76 | 40 | empty |
| 5 | 352 | 0.58 | 0.75 | 40 | MPD |
Interfaces
1 interface between chains.
- A–B · 820 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 3SAY · Crystal structure of human glycogen synthase kinase 3 beta (GSK3b) in complex with… · 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 3SAY · PDBe 3SAY · UniProt P49841
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