Research workbench
Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b
Analyse Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRID… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4PTG
- Type
- protein
- Length
- 665 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.361
- Source
- Homo sapiens
- Molecule
- Glycogen synthase kinase-3 beta
- EC
- 2.7.11.26, 2.7.11.1
- UniProt
- P49841
- Ligands
- 2WG
- Pockets
- 7 · best druggability 0.74
Structure
x-ray diffraction · resolution 2.361 · 2 distinct chains · 35% helix, 20% 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 | 333 | 35% helix, 20% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 332 | 36% helix, 21% strand | P49841 |
Ligands and binding sites
- 2WG · 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide · 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 | 851 | 0.74 | 0.78 | 70 | 2WG |
| 2 | 92 | 0.71 | 0.95 | 27 | empty |
| 3 | 634 | 0.70 | 0.78 | 54 | 2WG |
| 4 | 92 | 0.43 | 0.79 | 27 | empty |
| 5 | 83 | 0.43 | 0.80 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 830 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4PTG · Structure of a carboxamine compound (26) (2-{2-[(cyclopropylcarbonyl)… · the same entry in another collection · chain A against A, TM-score 1.00
- P49841 · AlphaFold monomer V2.0 prediction for glycogen synthase kinase-3 beta (P49841) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 4PTG · PDBe 4PTG · UniProt P49841
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