Binding energy and hydrogen bond interaction of peptides and DPP-IV
Number | Peptide | Binding energy (kcal/mol) | Amino acid residue | Interaction category |
---|---|---|---|---|
1 | AAGPKP | —4.6 | Lys122, Asp708, His740, Gly741, Val546, Glu205 | Hydrogen bond |
2 | LGDLLK | —1.4 | Lys122, Arg125, Asn710, Asp739, Gln123, Tyr547, Ser630, Asp739, Glt741 | Hydrogen bond |
3 | Sitagliptin | —3.7 | Arg125, Asn710, Gly741, Lys122, Trp629, Ser630, His740, Asp739 | Hydrogen bond |
Glu205, Asp709, Asn710, His740 | Halogen | |||
Arg125 | Electrostatic | |||
Arg125, Trp201 | Hydrophobic |
DPP-IV, dipeptidyl peptidase IV.