PPIRE03612
Target Protein Information
| Protein_Name | Prothrombin |
|---|---|
| Protein_Sequence | MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLERECVEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHVNITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQECSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETGDGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE |
| Organism_Source | Homo sapiens |
| Functional_Classification | Enzyme |
| Cellular_Localization | Extracellular |
| Gene_Names | F2 |
| UniProt_ID | P00734 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | CVS995 |
|---|---|
| Peptide_Sequence | XDPRXGGGGDIEE |
| Peptide_Length | 13 |
| Peptide_SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| Chemical_Modification | X1=2-propylpentanoyl; X4=a-keto-amide transition-state mimetic |
| Cyclization_Method | None |
| Linear/Cyclic | Linear |
| N-terminal_Modification | Other |
| C-terminal_Modification | Free |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 1215.20 |
|---|---|
| Aliphatic_Index | 30.00000 |
| Aromaticity | 0.00000 |
| Average_Rotatable_Bonds | 3.07692 |
| Charge_at_pH_7 | -2.99758 |
| Isoelectric_Point | 3.73792 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 19 |
| Number_of_Hydrogen_Bond_Donors | 20 |
| Topological_Polar_Surface_Area | 614.83000 |
| X_logP_energy | -9.50113 |
Interaction Information
| Affinity | Ki=1 pM |
|---|---|
| Affinity_Assay | Enzyme Inhibition Kinetics |
| PDB_ID | 1DIT |
| Type | Inhibitor |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Synthesis, structure, and structure-activity relationships of divalent thrombin inhibitors containing an alpha-keto-amide transition-state mimetic. |
| Release_Year | 1996 |
| PMID | 8868478 |
| DOI | 10.1002/pro.5560050303 |