MolNFT v1 · #118670 · protein
Crystal structure of GSK3B in complex with compound 15: 2- [(CYCLOPROPYLCARBONYL)AMINO]-N-(4-methoxypyridin-3-YL)PYRIDINE-4- carboxamide
5F94 · Glycogen synthase kinase-3 beta: “Crystal structure of GSK3B in complex with compound 15: 2…”. X-ray diffraction, 1 ligand (3UO), 7 pockets (best druggability 0.77). MolNFT v1 #118670 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5F94
- Type
- protein
- Length
- 695 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
- 3UO
- Pockets
- 7 · 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 | 346 | 34% helix, 20% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 349 | 34% helix, 19% strand | P49841 |
Ligands and binding sites
- 3UO · 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-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
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 880 | 0.77 | 0.80 | 66 | 3UO |
| 2 | 837 | 0.77 | 0.80 | 67 | 3UO |
| 3 | 86 | 0.75 | 0.98 | 28 | empty |
| 4 | 88 | 0.47 | 0.81 | 23 | empty |
| 5 | 92 | 0.43 | 0.79 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1125 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 5F94 · Crystal structure of GSK3b in complex with Compound 15… · 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 5F94 · PDBe 5F94 · UniProt P49841
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