PPIRE10550
Target Protein Information
| Protein_Name | Protein-arginine deiminase type-4 |
|---|---|
| Protein_Sequence | MAQGTLIRVTPEQPTHAVCVLGTLTQLDICSSAPEDCTSFSINASPGVVVDIAHGPPAKKKSTGSSTWPLDPGVEVTLTMKVASGSTGDQKVQISYYGPKTPPVKALLYLTGVEISLCADITRTGKVKPTRAVKDQRTWTWGPCGQGAILLVNCDRDNLESSAMDCEDDEVLDSEDLQDMSLMTLSTKTPKDFFTNHTLVLHVARSEMDKVRVFQATRGKLSSKCSVVLGPKWPSHYLMVPGGKHNMDFYVEALAFPDTDFPGLITLTISLLDTSNLELPEAVVFQDSVVFRVAPWIMTPNTQPPQEVYACSIFENEDFLKSVTTLAMKAKCKLTICPEEENMDDQWMQDEMEIGYIQAPHKTLPVVFDSPRNRGLKEFPIKRVMGPDFGYVTRGPQTGGISGLDSFGNLEVSPPVTVRGKEYPLGRILFGDSCYPSNDSRQMHQALQDFLSAQQVQAPVKLYSDWLSVGHVDEFLSFVPAPDRKGFRLLLASPRSCYKLFQEQQNEGHGEALLFEGIKKKKQQKIKNILSNKTLREHNSFVERCIDWNRELLKRELGLAESDIIDIPQLFKLKEFSKAEAFFPNMVNMLVLGKHLGIPKPFGPVINGRCCLEEKVCSLLEPLGLQCTFINDFFTYHIRHGEVHCGTNVRRKPFSFKWWNMVP |
| Organism_Source | Homo sapiens |
| Functional_Classification | deiminases |
| Cellular_Localization | Nucleus |
| Gene_Names | PADI4 |
| UniProt_ID | Q9UM07 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | P2(Cav) |
|---|---|
| Peptide_Sequence | HAXEEIFDSXGN |
| Peptide_Length | 12 |
| Peptide_SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O |
| Chemical_Modification | X3=canavanine; X10=canavanine |
| Cyclization_Method | None |
| Linear/Cyclic | Linear |
| N-terminal_Modification | Free |
| C-terminal_Modification | amide |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 1232.23 |
|---|---|
| Aliphatic_Index | 40.83333 |
| Aromaticity | 0.08333 |
| Average_Rotatable_Bonds | 3.33333 |
| Charge_at_pH_7 | -2.90711 |
| Isoelectric_Point | 3.92633 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 19 |
| Number_of_Hydrogen_Bond_Donors | 19 |
| Topological_Polar_Surface_Area | 587.32000 |
| X_logP_energy | -8.02820 |
Interaction Information
| Affinity | IC50=1.39 mM |
|---|---|
| Affinity_Assay | Enzyme Inhibition Kinetics |
| PDB_ID | None |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Discovery of new inhibitor for the protein arginine deiminase type 4 (PAD4)by rational design of Alpha-enolase-derived peptides. |
| Release_Year | 2021 |
| PMID | 33957477 |
| DOI | 10.1016/j.compbiolchem.2021.107487 |