PPIRE07301
Target Protein Information
| Protein_Name | N-terminal Xaa-Pro-Lys N-methyltransferase 1 |
|---|---|
| Protein_Sequence | MTSEVIEDEKQFYSKAKTYWKQIPPTVDGMLGGYGHISSIDINSSRKFLQRFLREGPNKTGTSCALDCGAGIGRITKRLLLPLFREVDMVDITEDFLVQAKTYLGEEGKRVRNYFCCGLQDFTPEPDSYDVIWIQWVIGHLTDQHLAEFLRRCKGSLRPNGIIVIKDNMAQEGVILDDVDSSVCRDLDVVRRIICSAGLSLLAEERQENLPDEIYHVYSFALR |
| Organism_Source | Homo sapiens |
| Functional_Classification | methyltransferases |
| Cellular_Localization | Nucleus |
| Gene_Names | NTMT1 |
| UniProt_ID | Q9BV86 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | Compound 4 |
|---|---|
| Peptide_Sequence | XPPKRIA |
| Peptide_Length | 7 |
| Peptide_SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)O |
| Chemical_Modification | X1=S-adenosyl-L-methionine analogue (SAM mimic) |
| Cyclization_Method | None |
| Linear/Cyclic | Linear |
| N-terminal_Modification | Sam Conjugation |
| C-terminal_Modification | Free |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 737.90 |
|---|---|
| Aliphatic_Index | 70.00000 |
| Aromaticity | 0.00000 |
| Average_Rotatable_Bonds | 3.00000 |
| Charge_at_pH_7 | 1.99769 |
| Isoelectric_Point | 11.65178 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 10 |
| Number_of_Hydrogen_Bond_Donors | 10 |
| Topological_Polar_Surface_Area | 308.26000 |
| X_logP_energy | -2.59083 |
Interaction Information
| Affinity | IC50=158 nM |
|---|---|
| Affinity_Assay | SAHH-coupled fluorescence assay |
| PDB_ID | 6DTN |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Discovery of Bisubstrate Inhibitors for Protein N-Terminal Methyltransferase 1. |
| Release_Year | 2019 |
| PMID | 30883119 |
| DOI | 10.1021/acs.jmedchem.9b00206 |