MolNFT v1 · #86435 · protein
Discovery of oral polo-like kinase (plk) inhibitors with enhanced selectivity profile using residue targeted drug design
4B6L · SERINE/THREONINE-protein kinase PLK3: “Discovery of oral polo-like kinase (plk) inhibitors with enhanced selectivity profile using residue targeted…”. X-ray diffraction, 2 ligands (9ZP, SO4), 2 pockets (best druggability 0.66).…
- PDB
- 4B6L
- Type
- protein
- Length
- 281 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase PLK3
- EC
- 2.7.11.21
- UniProt
- Q9H4B4
- Ligands
- 9ZP, SO4
- Pockets
- 2 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase PLK3 (EC 2.7.11.21) | protein | 281 | 37% helix, 17% strand | Q9H4B4 |
Ligands and binding sites
- 9ZP · 4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-methoxy-benzamide · ligand · chains A
- SO4 · Sulfate ion · ion · 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 | 384 | 0.66 | 0.79 | 50 | 9ZP |
| 2 | 123 | 0.42 | 0.76 | 18 | empty |
Compared structures
- 4B6L · Discovery of Oral Polo-Like Kinase (PLK) Inhibitors with Enhanced Selectivity Profile… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9H4B4 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase PLK3 (Q9H4B4) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q9H4B4
- Elsewhere: RCSB PDB 4B6L · PDBe 4B6L · UniProt Q9H4B4
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