Research workbench
Crystal structure of GSK3B in complex with compound 18: 2- [(CYCLOPROPYLCARBONYL)AMINO]-N-(4-phenylpyridin-3-YL)PYRIDINE-4- carboxamide
Analyse Crystal structure of GSK3B in complex with compound 18: 2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5F95
- Type
- protein
- Length
- 683 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
- 3UP
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 20% 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 | 345 | 33% helix, 19% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 338 | 35% helix, 20% strand | P49841 |
Ligands and binding sites
- 3UP · 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide · ligand · 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 | 981 | 0.76 | 0.79 | 74 | 3UP |
| 2 | 100 | 0.75 | 0.96 | 29 | empty |
| 3 | 741 | 0.71 | 0.77 | 82 | 3UP |
| 4 | 96 | 0.48 | 0.81 | 22 | empty |
| 5 | 146 | 0.44 | 0.76 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 877 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 5F95 · Crystal structure of GSK3b in complex with Compound 18… · 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 5F95 · PDBe 5F95 · UniProt P49841
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