PPIRE01274
Target Protein Information
| Protein_Name | Peptidyl-prolyl cis-trans isomerase A |
|---|---|
| Protein_Sequence | MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE |
| Organism_Source | Homo sapiens |
| Functional_Classification | peptidyl-prolyl isomerases |
| Cellular_Localization | Cytoplasm |
| Gene_Names | PPIA |
| UniProt_ID | P62937 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | Me[(4S)-Me]norLeu-4 cyclosporin |
|---|---|
| Peptide_Sequence | XXXXVXAaXXX |
| Peptide_Length | 11 |
| Peptide_SMILES | CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)O |
| Chemical_Modification | X1=MeBmt; X2=Abu; X3=Sar; X4=N-methyl-4-methylhexanoic acid; X6=MeLeu; X9=MeLeu; X10=MeLeu; X11=MeVal |
| Cyclization_Method | Main chain-main chain cyclization; X1<->X11; amide bond |
| Linear/Cyclic | Cyclic |
| N-terminal_Modification | Free |
| C-terminal_Modification | None |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 715.72 |
|---|---|
| Aliphatic_Index | 44.54545 |
| Aromaticity | 0.00000 |
| Average_Rotatable_Bonds | 2.00000 |
| Charge_at_pH_7 | -0.00202 |
| Isoelectric_Point | 6.10000 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 12 |
| Number_of_Hydrogen_Bond_Donors | 12 |
| Topological_Polar_Surface_Area | 354.32000 |
| X_logP_energy | -8.00670 |
Interaction Information
| Affinity | IC50=2.3 nM |
|---|---|
| Affinity_Assay | BIAcore competition assay |
| PDB_ID | None |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Improved binding affinity for cyclophilin A by a cyclosporin derivative singly modified at its effector domain. |
| Release_Year | 1994 |
| PMID | 7966126 |
| DOI | 10.1021/jm00048a002 |