MolNFT v1 · #47356 · protein
Glycogen synthase kinase-3 beta in complex with bis-(INDOLE)MALEIMIDE pyridinophane inhibitor
2OW3: “Glycogen synthase kinase-3 beta in complex with bis-(INDOLE)MALEIMIDE pyridinophane inhibitor”. X-ray diffraction, 1 ligand (BIM), 7 pockets (best druggability 0.67). MolNFT v1 #47356 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2OW3
- Type
- protein
- Length
- 699 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
- BIM
- Pockets
- 7 · best druggability 0.67
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 | 347 | 34% helix, 18% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 352 | 34% helix, 18% strand | P49841 |
Ligands and binding sites
- BIM · Bis-(indole)maleimide pyridinophane · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 282 | 0.67 | 0.82 | 27 | BIM |
| 2 | 285 | 0.66 | 0.81 | 27 | BIM |
| 3 | 84 | 0.47 | 0.81 | 22 | empty |
| 4 | 79 | 0.43 | 0.80 | 21 | empty |
| 5 | 94 | 0.37 | 0.76 | 21 | empty |
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 2OW3 · Glycogen synthase kinase-3 beta in complex with bis-(indole)maleimide pyridinophane… · 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 2OW3 · PDBe 2OW3 · UniProt P49841
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