PPIRE16423

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-8
Peptide_Sequence WHPRPVWE
Peptide_Length 8
Peptide_SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)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 1106.25
Aliphatic_Index 36.25000
Aromaticity 0.25000
Average_Rotatable_Bonds 3.37500
Charge_at_pH_7 0.09067
Isoelectric_Point 7.55131
Number_of_Hydrogen_Bond_Acceptors 12
Number_of_Hydrogen_Bond_Donors 14
Topological_Polar_Surface_Area 408.90000
X_logP_energy 0.00217
Interaction Information
Affinity KD=200 uM
Affinity_Assay Surface Plasmon Resonance
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