PPIRE18941

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-L1
Peptide_Sequence YPTKRYGQWLPYRNNNCG
Peptide_Length 18
Peptide_SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)NCC(=O)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 2230.49
Aliphatic_Index 21.66667
Aromaticity 0.22222
Average_Rotatable_Bonds 3.66667
Charge_at_pH_7 2.93316
Isoelectric_Point 9.80538
Hydrogen_Bond_Acceptors 31
Hydrogen_Bond_Donors 34
Topological_Polar_Surface_Area 959.33000
X_logP_energy -9.61206
Interaction Information
Affinity Ki=1.7 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