PPIRE09044

Target Protein Information
Protein_Name Aurora kinase A
Protein_Sequence MDRSKENCISGPVKATAPVGGPKRVLVTQQFPCQNPLPVNSGQAQRVLCPSNSSQRIPLQAQKLVSSHKPVQNQKQKQLQATSVPHPVSRPLNNTQKSKQPLPSAPENNPEEELASKQKNEESKKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPSNCQNKESASKQS
Organism_Source Homo sapiens
Functional_Classification kinases
Cellular_Localization Cytoplasm
Gene_Names AURKA
UniProt_ID O14965
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name CTRPWWLC peptide
Peptide_Sequence CTRPWWLCG
Peptide_Length 9
Peptide_SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)O
Chemical_Modification None
Cyclization_Method side chain-side chain cyclization; C1<->C8; disulfide bond
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1121.34
Aliphatic_Index 43.33333
Aromaticity 0.22222
Average_Rotatable_Bonds 3.22222
Charge_at_pH_7 0.87403
Isoelectric_Point 8.23141
Number_of_Hydrogen_Bond_Acceptors 14
Number_of_Hydrogen_Bond_Donors 17
Topological_Polar_Surface_Area 401.04000
X_logP_energy -1.58793
Interaction Information
Affinity IC50=10.5 uM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Selection of cyclic-peptide inhibitors targeting Aurora kinase A: problems and solutions.
Release_Year 2011
PMID 22004849
DOI 10.1016/j.bmc.2011.09.049