PPIRE18944

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-L12
Peptide_Sequence YTFRDWRRSYGGITVRCG
Peptide_Length 18
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(C)C)[C@@H](C)O
Chemical_Modification None
Cyclization_Method Side chain-side chain cyclization; Y1<-->C17; other bonds
Linear/Cyclic Cyclic
N-terminal_Modification Acetyl
C-terminal_Modification Amide
Amino_Acid_Distribution
Peptide Physicochemical
Molecular_Weight 2193.47
Aliphatic_Index 37.77778
Aromaticity 0.22222
Average_Rotatable_Bonds 3.77778
Charge_at_pH_7 2.93474
Isoelectric_Point 10.13004
Hydrogen_Bond_Acceptors 30
Hydrogen_Bond_Donors 39
Topological_Polar_Surface_Area 959.86000
X_logP_energy -9.68902
Interaction Information
Affinity Ki=9.2 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