MolNFT v1 · #103860 · protein
Structure of a carvoxamide compound (15) (N-[4-(isoquinolin-7-yl) pyridin-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3B
4PTE · Glycogen synthase kinase-3 beta: “Structure of a carvoxamide compound (15) (N-[4-(isoquinolin-7-yl) pyridin-2-YL]CYCLOPROPANECARBOXAMIDE) to…”. X-ray diffraction, 1 ligand (2WF), 9 pockets (best druggability 0.78). MolNFT v1 #103860…
- PDB
- 4PTE
- Type
- protein
- Length
- 688 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
- 2WF
- Pockets
- 9 · best druggability 0.78
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 | 341 | 35% 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
- 2WF · N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 944 | 0.78 | 0.80 | 71 | 2WF |
| 2 | 885 | 0.76 | 0.79 | 67 | 2WF |
| 3 | 88 | 0.75 | 0.98 | 28 | empty |
| 4 | 95 | 0.48 | 0.81 | 23 | empty |
| 5 | 77 | 0.42 | 0.80 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 1165 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 4PTE · Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANE… · 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 4PTE · PDBe 4PTE · UniProt P49841
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