PPIRE16425

Target Protein Information
Protein_Name Maltose/maltodextrin-binding periplasmic protein
Protein_Sequence MKIKTGARILALSALTTMMFSASALAKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK
Organism_Source Escherichia coli O157:H7
Functional_Classification ATP-binding cassette (ABC) transporter substrate-binding protein (SBP)
Cellular_Localization Extracellular
Gene_Names malE
UniProt_ID P0AEY0
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name MBP-9
Peptide_Sequence YHFPYFRF
Peptide_Length 8
Peptide_SMILES N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Chemical_Modification None
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Free
C-terminal_Modification Amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1176.34
Aliphatic_Index 0.00000
Aromaticity 0.62500
Average_Rotatable_Bonds 3.75000
Charge_at_pH_7 1.08719
Isoelectric_Point 9.17421
Number_of_Hydrogen_Bond_Acceptors 13
Number_of_Hydrogen_Bond_Donors 14
Topological_Polar_Surface_Area 389.27000
X_logP_energy 1.15187
Interaction Information
Affinity KD=65 uM
Affinity_Assay fluorescence spectroscopy
PDB_ID None
Type Affinity ligand
Structure
Reference Information
Document_Type Research Articles
Title In Silico Generation of Peptides by Replica Exchange Monte Carlo: Docking-Based Optimization of Maltose-Binding-Protein Ligands
Release_Year 2015
PMID 26252476
DOI 10.1371/journal.pone.0133571