PPIRE11335

Target Protein Information
Protein_Name Sonic hedgehog protein
Protein_Sequence MLLLARCLLLVLVSSLLVCSGLACGPGRGFGKRRHPKKLTPLAYKQFIPNVAEKTLGASGRYEGKISRNSERFKELTPNYNPDIIFKDEENTGADRLMTQRCKDKLNALAISVMNQWPGVKLRVTEGWDEDGHHSEESLHYEGRAVDITTSDRDRSKYGMLARLAVEAGFDWVYYESKAHIHCSVKAENSVAAKSGGCFPGSATVHLEQGGTKLVKDLSPGDRVLAADDQGRLLYSDFLTFLDRDDGAKKVFYVIETREPRERLLLTAAHLLFVAPHNDSATGEPEASSGSGPPSGGALGPRALFASRVRPGQRVYVVAERDGDRRLLPAAVHSVTLSEEAAGAYAPLTAQGTILINRVLASCYAVIEEHSWAHRAFAPFRLAHALLAALAPARTDRGGDSGGGDRGGGGGRVALTAPGAADAPGAGATAGIHWYSQLLYQIGTWLLDSEALHPLGMAVKSS
Organism_Source Homo sapiens
Functional_Classification growth factors
Cellular_Localization Extracellular
Gene_Names SHH
UniProt_ID Q15465
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name HL2-m3
Peptide_Sequence TLDWXEEMDMCTD
Peptide_Length 13
Peptide_SMILES CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O
Chemical_Modification X5=O-2-bromoethyl-tyrosine
Cyclization_Method Side chain-side chain cyclization; X5<->C11; other bonds
Linear/Cyclic Cyclic
N-terminal_Modification Free
C-terminal_Modification Free
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1545.67
Aliphatic_Index 30.00000
Aromaticity 0.07692
Average_Rotatable_Bonds 3.84615
Charge_at_pH_7 -5.05910
Isoelectric_Point 3.19606
Number_of_Hydrogen_Bond_Acceptors 24
Number_of_Hydrogen_Bond_Donors 23
Topological_Polar_Surface_Area 655.27000
X_logP_energy -6.03130
Interaction Information
Affinity KD=330 nM
Affinity_Assay ELISA
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Design and Evolution of a Macrocyclic Peptide Inhibitor of the Sonic Hedgehog/Patched Interaction.
Release_Year 2017
PMID 28759213
DOI 10.1021/jacs.7b06087