MolNFT v1 · #151313 · protein
Crystal structure of gsk-3B in complex with pyrazine inhibitor C22
6HK4 · Glycogen synthase kinase-3 beta: “Crystal structure of gsk-3B in complex with pyrazine inhibitor C22”. X-ray diffraction, 1 ligand (G8E), 9 pockets (best druggability 0.77). MolNFT v1 #151313 on GenesisL1: 3D structure, binding…
- PDB
- 6HK4
- Type
- protein
- Length
- 709 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glycogen synthase kinase-3 beta; Gly-ser-his-gly-his-his-his-his-his
- EC
- 2.7.11.26, 2.7.11.1
- UniProt
- P49841
- Ligands
- G8E
- Pockets
- 9 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 350 | 34% helix, 19% strand | P49841 |
| N | Gly-ser-his-gly-his-his-his-his-his | protein | 9 | 0% helix, 0% strand | — |
Ligands and binding sites
- G8E · 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 7 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 6 copies · chains A, B
- MLI · Malonate ion · additive · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 652 | 0.77 | 0.82 | 70 | GOL, DMS, G8E |
| 2 | 413 | 0.76 | 0.85 | 41 | DMS, G8E |
| 3 | 309 | 0.69 | 0.83 | 36 | empty |
| 4 | 244 | 0.56 | 0.78 | 34 | empty |
| 5 | 62 | 0.45 | 0.83 | 16 | empty |
Interfaces
2 interfaces between chains.
- A–B · 835 Ų buried · 5 hydrogen bonds · protein-protein
- A–N · 339 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 6HK4 · Crystal structure of GSK-3B in complex with pyrazine inhibitor C22 · 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 6HK4 · PDBe 6HK4 · UniProt P49841
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