MolNFT v1 · #121112 · protein
X-ray crystal structure of GSK3B in complex with CHIR99021
5HLN · Glycogen synthase kinase-3 beta: “X-ray crystal structure of GSK3B in complex with CHIR99021”. X-ray diffraction, 2 ligands (65C, MG), 9 pockets (best druggability 0.81). MolNFT v1 #121112 on GenesisL1: 3D structure, binding sites…
- PDB
- 5HLN
- Type
- protein
- Length
- 694 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
- 65C, MG
- Pockets
- 9 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 35% 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 | 347 | 37% helix, 19% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 347 | 34% helix, 20% strand | P49841 |
Ligands and binding sites
- 65C · Chir99021 · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 857 | 0.81 | 0.84 | 74 | 65C, MES |
| 2 | 571 | 0.75 | 0.82 | 46 | MES |
| 3 | 304 | 0.64 | 0.80 | 42 | 65C |
| 4 | 178 | 0.43 | 0.74 | 19 | empty |
| 5 | 57 | 0.39 | 0.80 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1534 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 5HLN · X-ray crystal structure of GSK3B in complex with CHIR99021 · 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 5HLN · PDBe 5HLN · UniProt P49841
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