MolNFT v1 · #78034 · protein
Discovery of a novel, potent and selective inhibitor of 3- phosphoinositide dependent kinase (PDK1)
3RWQ · 3-phosphoinositide-dependent protein kinase 1: “Discovery of a novel, potent and selective inhibitor of 3- phosphoinositide dependent kinase (PDK1)”. X-ray diffraction, 2 ligands (3RW, SO4), 2 pockets (best druggability 0.69).…
- PDB
- 3RWQ
- Type
- protein
- Length
- 284 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
- 3RW, SO4
- Pockets
- 2 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-phosphoinositide-dependent protein kinase 1 (EC 2.7.11.1) | protein | 284 | 39% helix, 18% strand | O15530 |
Ligands and binding sites
- 3RW · [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone · ligand · chains A
- SO4 · Sulfate ion · ion · 7 copies · chains A
- GOL · Glycerol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 398 | 0.69 | 0.81 | 37 | 3RW, SO4 |
| 2 | 62 | 0.32 | 0.76 | 14 | SO4 |
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 3RWQ · Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent… · 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 3RWQ · PDBe 3RWQ · UniProt O15530
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