MolNFT v1 · #95816 · protein
Crystal structure of GSK3B in complex with inhibitor 15R
4J1R · Glycogen synthase kinase-3 beta: “Crystal structure of GSK3B in complex with inhibitor 15R”. X-ray diffraction, 3 ligands (I5R, K, PO4), 19 pockets (best druggability 0.77). MolNFT v1 #95816 on GenesisL1: 3D structure, binding sites…
- PDB
- 4J1R
- Type
- protein
- Length
- 1,382 residues
- Chains
- 4
- 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
- I5R, K, PO4
- Pockets
- 19 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 33% 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 | 344 | 33% 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 |
| C | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 345 | 33% helix, 19% strand | P49841 |
| D | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 346 | 34% helix, 19% strand | P49841 |
Ligands and binding sites
- I5R · (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one · ligand · 4 copies · chains A, B, C, D
- K · Potassium ion · metal · 4 copies · chains A, B, C, D
- PO4 · Phosphate ion · ion · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 616 | 0.77 | 0.83 | 54 | I5R |
| 2 | 489 | 0.75 | 0.83 | 40 | I5R |
| 3 | 384 | 0.75 | 0.85 | 35 | I5R |
| 4 | 372 | 0.75 | 0.85 | 33 | I5R |
| 5 | 64 | 0.46 | 0.83 | 14 | empty |
Interfaces
2 interfaces between chains.
- C–D · 936 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 867 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
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 4J1R · PDBe 4J1R · UniProt P49841
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