MolNFT v1 · #151312 · protein
Crystal structure of gsk-3B in complex with pyrazine inhibitor C44
6HK3 · Glycogen synthase kinase-3 beta: “Crystal structure of gsk-3B in complex with pyrazine inhibitor C44”. X-ray diffraction, 2 ligands (G8B, CL), 11 pockets (best druggability 0.74). MolNFT v1 #151312 on GenesisL1: 3D structure…
- PDB
- 6HK3
- Type
- protein
- Length
- 708 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
- EC
- 2.7.11.26, 2.7.11.1
- UniProt
- P49841
- Ligands
- G8B, CL
- Pockets
- 11 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 18% 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 | 33% helix, 18% strand | P49841 |
| N | Gly-ser-his-gly-his-his-his-his | protein | 8 | 0% helix, 0% strand | — |
Ligands and binding sites
- G8B · 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 4 copies · chains A, B
- MLI · Malonate ion · additive · 2 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 401 | 0.74 | 0.84 | 37 | G8B, GOL |
| 2 | 412 | 0.73 | 0.83 | 39 | G8B |
| 3 | 280 | 0.68 | 0.83 | 35 | empty |
| 4 | 365 | 0.59 | 0.76 | 43 | GOL |
| 5 | 86 | 0.40 | 0.77 | 18 | GOL |
Interfaces
2 interfaces between chains.
- A–B · 850 Ų buried · 7 hydrogen bonds · protein-protein
- A–N · 246 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 6HK3 · Crystal structure of GSK-3B in complex with pyrazine inhibitor C44 · 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 6HK3 · PDBe 6HK3 · UniProt P49841
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