MolNFT v1 · #78542 · protein
Novel isoquinolone PDK1 inhibitors discovered through fragment-based lead discovery
3SC1 · 3-phosphoinositide-dependent protein kinase 1: “Novel isoquinolone PDK1 inhibitors discovered through fragment-based lead discovery”. X-ray diffraction, 2 ligands (3S1, SO4), 3 pockets (best druggability 0.65). MolNFT v1 #78542 on…
- PDB
- 3SC1
- Type
- protein
- Length
- 279 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-phosphoinositide-dependent protein kinase 1
- EC
- 2.7.11.1
- UniProt
- O15530
- Ligands
- 3S1, SO4
- Pockets
- 3 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-phosphoinositide-dependent protein kinase 1 (EC 2.7.11.1) | protein | 279 | 40% helix, 18% strand | O15530 |
Ligands and binding sites
- 3S1 · 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- GOL · Glycerol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 348 | 0.65 | 0.80 | 37 | 3S1, SO4 |
| 2 | 62 | 0.55 | 0.88 | 23 | empty |
| 3 | 76 | 0.30 | 0.73 | 22 | GOL |
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 3SC1 · Novel Isoquinolone PDK1 Inhibitors Discovered through Fragment-Based Lead Discovery · 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 O15530
- Elsewhere: RCSB PDB 3SC1 · PDBe 3SC1 · UniProt O15530
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