MolNFT v1 · #95432 · protein
Gsk-3BETA with inhibitor 6-chloro-N-cyclohexyl-4-(1H-PYRROLO[2,3- B]PYRIDIN-3-YL)PYRIDIN-2-amine
4IQ6 · Glycogen synthase kinase-3 beta: “Gsk-3BETA with inhibitor 6-chloro-N-cyclohexyl-4-(1H-PYRROLO[2,3- B]PYRIDIN-3-YL)PYRIDIN-2-amine”. X-ray diffraction, 1 ligand (IQ6), 6 pockets (best druggability 0.77). MolNFT v1 #95432 on…
- PDB
- 4IQ6
- Type
- protein
- Length
- 656 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
- IQ6
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 34% 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 | 324 | 34% helix, 19% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 332 | 35% helix, 19% strand | P49841 |
Ligands and binding sites
- IQ6 · 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1097 | 0.77 | 0.79 | 89 | IQ6 |
| 2 | 92 | 0.74 | 0.96 | 25 | empty |
| 3 | 690 | 0.71 | 0.77 | 57 | IQ6 |
| 4 | 93 | 0.42 | 0.78 | 22 | empty |
| 5 | 107 | 0.37 | 0.75 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 848 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4IQ6 · Gsk-3beta with inhibitor 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2… · 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 4IQ6 · PDBe 4IQ6 · UniProt P49841
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