MolNFT v1 · #108769 · protein
A new class of peptidomimetics targeting the polo-box domain of polo- like kinase 1
4WHL · SERINE/THREONINE-protein kinase PLK1: “A new class of peptidomimetics targeting the polo-box domain of polo- like kinase 1”. X-ray diffraction, 2 ligands (KAC, NH2), 1 pocket (best druggability 0.35). MolNFT v1 #108769 on GenesisL1…
- PDB
- 4WHL
- Type
- protein
- Length
- 219 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase PLK1; C6H5(CH2)8-derivatized peptide inhibitor
- EC
- 2.7.11.21
- UniProt
- P53350
- Ligands
- KAC, NH2
- Pockets
- 1 · best druggability 0.35
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase PLK1 (EC 2.7.11.21) | protein | 216 | 30% helix, 31% strand | P53350 |
| B | C6H5(CH2)8-derivatized peptide inhibitor | protein | 3 | 0% helix, 0% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 51 | 0.35 | 0.79 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 523 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified, 1 covalent (covalent ligand, nonstandard, phosphorylation).
Compared structures
- 4WHL · A New Class of Peptidomimetics Targeting the Polo-box Domain of Polo-like kinase 1 · 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 P53350
- Elsewhere: RCSB PDB 4WHL · PDBe 4WHL · UniProt P53350
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