PPIRE17879

Target Protein Information
Protein_Name Thymidylate synthase
Protein_Sequence MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV
Organism_Source Lacticaseibacillus casei
Functional_Classification methyltransferases
Cellular_Localization Cytoplasm
Gene_Names thyA
UniProt_ID P00469
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name C20
Peptide_Sequence LYQFYVNDGKLSLQLYQRSA
Peptide_Length 20
Peptide_SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O
Chemical_Modification None
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 2406.72
Aliphatic_Index 97.50000
Aromaticity 0.20000
Average_Rotatable_Bonds 3.95000
Charge_at_pH_7 0.99558
Isoelectric_Point 9.04859
Number_of_Hydrogen_Bond_Acceptors 33
Number_of_Hydrogen_Bond_Donors 35
Topological_Polar_Surface_Area 1014.95000
X_logP_energy -8.28773
Interaction Information
Affinity IC50=18 uM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Synthetic Interface Peptides as Inactivators of Multimeric Enzymes: Inhibitory and Conformational Properties of Three Fragments from Lactobacillus casei Thymidylate Synthase
Release_Year 1998
PMID 9578575
DOI 10.1021/BI9720989