MolNFT v1 · #151316 · protein
Crystal structure of gsk-3B in complex with pyrazine inhibitor C50
6HK7 · Glycogen synthase kinase-3 beta: “Crystal structure of gsk-3B in complex with pyrazine inhibitor C50”. X-ray diffraction, 1 ligand (G8N), 4 pockets (best druggability 0.64). MolNFT v1 #151316 on GenesisL1: 3D structure, binding…
- PDB
- 6HK7
- Type
- protein
- Length
- 347 residues
- Chains
- 1
- 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
- G8N
- Pockets
- 4 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 31% 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 | 347 | 31% helix, 20% strand | P49841 |
Ligands and binding sites
- G8N · 3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide · ligand · chains A
- GOL · Glycerol · additive · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 237 | 0.64 | 0.82 | 27 | DMS, G8N |
| 2 | 53 | 0.59 | 0.91 | 24 | empty |
| 3 | 123 | 0.42 | 0.75 | 18 | empty |
| 4 | 65 | 0.30 | 0.74 | 19 | empty |
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 6HK7 · Crystal structure of GSK-3B in complex with pyrazine inhibitor C50 · 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 6HK7 · PDBe 6HK7 · UniProt P49841
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