MolNFT v1 · #71023 · protein
Structure of ruthenium half-sandwich complex bound to glycogen synthase kinase 3
3M1S · Glycogen synthase kinase-3 beta: “Structure of ruthenium half-sandwich complex bound to glycogen synthase kinase 3”. X-ray diffraction, 1 ligand (DW1), 7 pockets (best druggability 0.79). MolNFT v1 #71023 on GenesisL1: 3D structure…
- PDB
- 3M1S
- Type
- protein
- Length
- 697 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
- UniProt
- P49841
- Ligands
- DW1
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 348 | 34% helix, 17% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 349 | 34% helix, 18% strand | P49841 |
Ligands and binding sites
- DW1 · Ruthenium pyridocarbazole · 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 | 1131 | 0.79 | 0.80 | 86 | DW1 |
| 2 | 916 | 0.77 | 0.80 | 64 | DW1 |
| 3 | 75 | 0.72 | 0.97 | 28 | empty |
| 4 | 68 | 0.45 | 0.82 | 22 | empty |
| 5 | 65 | 0.34 | 0.77 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1114 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 3M1S · Structure of Ruthenium Half-Sandwich Complex Bound to Glycogen Synthase Kinase 3 · 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 3M1S · PDBe 3M1S · UniProt P49841
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