PPIRE18943

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-L5
Peptide_Sequence YGHSHIRFGdSYHVSYCG
Peptide_Length 18
Peptide_SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(C)C
Chemical_Modification d10=L-dopa
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 2085.24
Aliphatic_Index 37.77778
Aromaticity 0.22222
Average_Rotatable_Bonds 3.44444
Charge_at_pH_7 0.20663
Isoelectric_Point 7.60973
Hydrogen_Bond_Acceptors 31
Hydrogen_Bond_Donors 33
Topological_Polar_Surface_Area 864.64000
X_logP_energy -9.13413
Interaction Information
Affinity Ki=2.8 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