Research workbench
Crystal structure of gsk-3 beta in complex with nms-869553A
Analyse Crystal structure of gsk-3 beta in complex with nms-869553A in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3DU8
- Type
- protein
- Length
- 675 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
- 553
- Pockets
- 8 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 336 | 35% helix, 19% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 339 | 36% helix, 18% strand | P49841 |
Ligands and binding sites
- 553 · (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1073 | 0.78 | 0.79 | 79 | 553 |
| 2 | 1123 | 0.77 | 0.79 | 78 | 553 |
| 3 | 114 | 0.76 | 0.96 | 30 | empty |
| 4 | 91 | 0.44 | 0.80 | 24 | empty |
| 5 | 78 | 0.40 | 0.78 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1001 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 3DU8 · Crystal structure of GSK-3 beta in complex with NMS-869553A · the same entry in another collection · chain B against B, 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 3DU8 · PDBe 3DU8 · UniProt P49841
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