MolNFT v1 · #103858 · protein
Structure of a carboxamide compound (3) (2-{2-[(cyclopropylcarbonyl) AMINO]PYRIDIN-4-yl}-4-oxo-4H-1LAMBDA~4~,3-thiazole-5-carboxamide) to GSK3B
4PTC · Glycogen synthase kinase-3 beta: “Structure of a carboxamide compound (3) (2-{2-[(cyclopropylcarbonyl)…”. X-ray diffraction, 1 ligand (2WE), 7 pockets (best druggability 0.78). MolNFT v1 #103858 on GenesisL1: 3D structure, binding…
- PDB
- 4PTC
- Type
- protein
- Length
- 689 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
- 2WE
- Pockets
- 7 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 34% 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 | 342 | 33% helix, 20% strand | P49841 |
| B | Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1) | protein | 347 | 35% helix, 20% strand | P49841 |
Ligands and binding sites
- 2WE · 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 993 | 0.78 | 0.80 | 72 | 2WE |
| 2 | 986 | 0.76 | 0.78 | 68 | 2WE |
| 3 | 94 | 0.74 | 0.96 | 32 | empty |
| 4 | 157 | 0.53 | 0.79 | 33 | empty |
| 5 | 99 | 0.45 | 0.79 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1020 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4PTC · Structure of a carboxamide compound (3) (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 4PTC · PDBe 4PTC · UniProt P49841
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