PPIRE18955

Target Protein Information
Protein_Name Pancreatic alpha-amylase
Protein_Sequence MKFFLLLFTIGFCWAQYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVAIYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASKHMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFVPSDRALVFVDNHDNQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWPRQFQNGNDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNVVDGQPFTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYCDVISGDKINGNCTGIKIYVSDDGKAHFSISNSAEDPFIAIHAESKL
Organism_Source Homo sapiens
Functional_Classification glycosidases
Cellular_Localization Extracellular
Gene_Names AMY2A
UniProt_ID P04746
Protein-Protein Interaction Networks
Peptide Basic Information
Peptide_Name piHA-L26-(d14Y-R10A)
Peptide_Sequence YGQSHSAWCAWINYNP
Peptide_Length 16
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
Chemical_Modification None
Cyclization_Method Side chain-side chain cyclization; Y1<-->C9; other bonds
Linear/Cyclic Cyclic
N-terminal_Modification Acetyl
C-terminal_Modification Amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 1897.05
Aliphatic_Index 36.87500
Aromaticity 0.25000
Average_Rotatable_Bonds 3.25000
Charge_at_pH_7 0.02522
Isoelectric_Point 7.35202
Hydrogen_Bond_Acceptors 26
Hydrogen_Bond_Donors 27
Topological_Polar_Surface_Area 761.48000
X_logP_energy -6.86510
Interaction Information
Affinity IC50=6000 nM
Affinity_Assay Enzyme Inhibition Kinetics
PDB_ID None
Type Inhibitor
Structure
Reference Information
Document_Type Research Articles
Title Folding Then Binding vs Folding Through Binding in Macrocyclic Peptide Inhibitors of Human Pancreatic Alpha-Amylase
Release_Year 2019
PMID 31241898
DOI 10.1021/acschembio.9b00290