PPIRE00429

Target Protein Information
Protein_Name N-lysine methyltransferase KMT5A
Protein_Sequence MGEGGAAAALVAAAAAAAAAAAAVVAGQRRRRLGRRARCHGPGRAAGGKMSKPCAVEAAAAAVAATAPGPEMVERRGPGRPRTDGENVFTGQSKIYSYMSPNKCSGMRFPLQEENSVTHHEVKCQGKPLAGIYRKREEKRNAGNAVRSAMKSEEQKIKDARKGPLVPFPNQKSEAAEPPKTPPSSCDSTNAAIAKQALKKPIKGKQAPRKKAQGKTQQNRKLTDFYPVRRSSRKSKAELQSEERKRIDELIESGKEEGMKIDLIDGKGRGVIATKQFSRGDFVVEYHGDLIEITDAKKREALYAQDPSTGCYMYYFQYLSKTYCVDATRETNRLGRLINHSKCGNCQTKLHDIDGVPHLILIASRDIAAGEELLYDYGDRSKASIEAHPWLKH
Organism_Source Homo sapiens
Functional_Classification Histone methyltransferase
Cellular_Localization Nucleus
Gene_Names KMT5A
UniProt_ID Q9NQR1
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name peptide 4
Peptide_Sequence KRHRXVLR
Peptide_Length 8
Peptide_SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Chemical_Modification X5=beta-2-thienylalanine
Cyclization_Method None
Linear/Cyclic Linear
N-terminal_Modification Acetyl
C-terminal_Modification Amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1021.24
Aliphatic_Index 85.00000
Aromaticity 0.00000
Average_Rotatable_Bonds 4.50000
Charge_at_pH_7 4.08859
Isoelectric_Point 12.80743
Number_of_Hydrogen_Bond_Acceptors 14
Number_of_Hydrogen_Bond_Donors 20
Topological_Polar_Surface_Area 507.42000
X_logP_energy -4.98999
Interaction Information
Affinity KD=202 nM
Affinity_Assay Isothermal titration calorimetry
PDB_ID None
Type Antagonist
Structure
Reference Information
Document_Type Research Articles
Title Turning a Substrate Peptide into a Potent Inhibitor for the Histone Methyltransferase SETD8.
Release_Year 2016
PMID 27994746
DOI 10.1021/acsmedchemlett.6b00303