MolNFT v1 · #103862 · protein
Structure of a carboxamine compound (26) (2-{2-[(cyclopropylcarbonyl) AMINO]PYRIDIN-4-yl}-4-methoxypyrimidine-5-carboxamide) to GSK3B
4PTG · Glycogen synthase kinase-3 beta: “Structure of a carboxamine compound (26) (2-{2-[(cyclopropylcarbonyl)…”. X-ray diffraction, 1 ligand (2WG), 7 pockets (best druggability 0.74). MolNFT v1 #103862 on GenesisL1: 3D structure, binding…
- PDB
- 4PTG
- Type
- protein
- Length
- 665 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
- 2WG
- Pockets
- 7 · best druggability 0.74
Structure
x-ray diffraction · 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)AMINO]PYRIDIN-4-YL}-4… · 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 4PTG · PDBe 4PTG · UniProt P49841
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