PPIRE09043

Target Protein Information
Protein_Name UDP-N-acetylmuramoylalanine--D-glutamate ligase
Protein_Sequence MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG
Organism_Source Escherichia coli (strain K12)
Functional_Classification ligases
Cellular_Localization Cytoplasm
Gene_Names murD
UniProt_ID P14900
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name MD-C7C_2
Peptide_Sequence CSAWSNKFC
Peptide_Length 9
Peptide_SMILES C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O
Chemical_Modification None
Cyclization_Method Side chain-side chain cyclization; C1<->C9; disulfide bond
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1045.20
Aliphatic_Index 11.11111
Aromaticity 0.22222
Average_Rotatable_Bonds 3.44444
Charge_at_pH_7 0.87374
Isoelectric_Point 8.22969
Number_of_Hydrogen_Bond_Acceptors 16
Number_of_Hydrogen_Bond_Donors 17
Topological_Polar_Surface_Area 421.48000
X_logP_energy -4.88810
Interaction Information
Affinity IC50=620 uM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Peptide inhibitors of MurD and MurE, essential enzymes of bacterial cell wall biosynthesis.
Release_Year 2008
PMID 18506905
DOI 10.1002/jobm.200700133