Research workbench
Crystal structure of GSK3B in complex with a pyrimidylpyrrole inhibitor
Analyse Crystal structure of GSK3B in complex with a pyrimidylpyrrole inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3I4B
- Type
- protein
- Length
- 706 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
- Z48
- Pockets
- 9 · best druggability 0.81
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) | protein | 359 | 34% helix, 20% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 347 | 34% helix, 20% strand | P49841 |
Ligands and binding sites
- Z48 · N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide · ligand · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 777 | 0.81 | 0.84 | 70 | Z48 |
| 2 | 762 | 0.81 | 0.84 | 65 | Z48 |
| 3 | 120 | 0.79 | 0.98 | 32 | empty |
| 4 | 142 | 0.54 | 0.81 | 25 | empty |
| 5 | 125 | 0.52 | 0.81 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1794 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 3I4B · Crystal structure of GSK3b in complex with a pyrimidylpyrrole 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 3I4B · PDBe 3I4B · UniProt P49841
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.