2.720 Å
X-ray
2010-09-01
Name: | Dipeptidyl peptidase 4 |
---|---|
ID: | DPP4_HUMAN |
AC: | P27487 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 27.128 |
---|---|
Number of residues: | 35 |
Including | |
Standard Amino Acids: | 33 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 2 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.000 | 374.625 |
% Hydrophobic | % Polar |
---|---|
30.63 | 69.37 |
According to VolSite |
HET Code: | LUI |
---|---|
Formula: | C22H26N3O3 |
Molecular weight: | 380.460 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 58.39 % |
Polar Surface area: | 100.27 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 3 |
H-Bond Donors: | 2 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 0 |
Cationic atoms: | 1 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 7 |
X | Y | Z |
---|---|---|
17.8757 | -33.8962 | 14.7462 |
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
Ligand | Protein | Interaction | |||
---|---|---|---|---|---|
Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
N27 | O | HOH- 1 | 3.08 | 132.45 | H-Bond (Ligand Donor) |
N18 | OE1 | GLU- 205 | 2.71 | 144.39 | H-Bond (Ligand Donor) |
N18 | OE1 | GLU- 205 | 2.71 | 0 | Ionic (Ligand Cationic) |
N18 | OE2 | GLU- 206 | 2.93 | 155.64 | H-Bond (Ligand Donor) |
N18 | OE1 | GLU- 206 | 3.36 | 124.12 | H-Bond (Ligand Donor) |
N18 | OE2 | GLU- 206 | 2.93 | 0 | Ionic (Ligand Cationic) |
N18 | OE1 | GLU- 206 | 3.36 | 0 | Ionic (Ligand Cationic) |
C22 | CE1 | PHE- 357 | 3.44 | 0 | Hydrophobic |
C25 | CD1 | TYR- 547 | 3.69 | 0 | Hydrophobic |
C4 | CB | SER- 630 | 4.09 | 0 | Hydrophobic |
C13 | CB | SER- 630 | 3.74 | 0 | Hydrophobic |
C15 | CB | TYR- 631 | 3.98 | 0 | Hydrophobic |
C14 | CG2 | VAL- 656 | 4.37 | 0 | Hydrophobic |
N18 | OH | TYR- 662 | 2.8 | 135.3 | H-Bond (Ligand Donor) |
C13 | CZ | TYR- 662 | 3.45 | 0 | Hydrophobic |
C15 | CZ | TYR- 666 | 3.5 | 0 | Hydrophobic |
C13 | CG2 | VAL- 711 | 3.94 | 0 | Hydrophobic |