PPIRE07300
Target Protein Information
| Protein_Name | Serine/threonine-protein kinase PLK1 |
|---|---|
| Protein_Sequence | MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPSSLDPSNRKPLTVLNKGLENPLPERPREKEEPVVRETGEVVDCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRLKAS |
| Organism_Source | Homo sapiens |
| Functional_Classification | kinases |
| Cellular_Localization | Cytoplasm |
| Gene_Names | PLK1 |
| UniProt_ID | P53350 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | 3-phenylpropanoyl-PLHSpTA |
|---|---|
| Peptide_Sequence | XPLHSXA |
| Peptide_Length | 7 |
| Peptide_SMILES | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)O |
| Chemical_Modification | X1=3-phenylpropanoyl; X6=phosphothreonine |
| Cyclization_Method | None |
| Linear/Cyclic | Linear |
| N-terminal_Modification | 3-Phenylpropanoylation |
| C-terminal_Modification | Free |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 637.69 |
|---|---|
| Aliphatic_Index | 70.00000 |
| Aromaticity | 0.00000 |
| Average_Rotatable_Bonds | 2.42857 |
| Charge_at_pH_7 | 0.08889 |
| Isoelectric_Point | 7.55032 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 10 |
| Number_of_Hydrogen_Bond_Donors | 9 |
| Topological_Polar_Surface_Area | 278.04000 |
| X_logP_energy | -3.89980 |
Interaction Information
| Affinity | KD=330 nM |
|---|---|
| Affinity_Assay | Isothermal titration calorimetry |
| PDB_ID | 4E67 |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Using ligand-mapping simulations to design a ligand selectively targeting a cryptic surface pocket of polo-like kinase 1. |
| Release_Year | 2012 |
| PMID | 22961729 |
| DOI | 10.1002/anie.201205676 |