1.800 Å
X-ray
2013-03-18
Name: | Beta-secretase 1 |
---|---|
ID: | BACE1_HUMAN |
AC: | P56817 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | 3.4.23.46 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 20.613 |
---|---|
Number of residues: | 28 |
Including | |
Standard Amino Acids: | 28 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.884 | 870.750 |
% Hydrophobic | % Polar |
---|---|
32.17 | 67.83 |
According to VolSite |
HET Code: | 1M4 |
---|---|
Formula: | C14H17BrN3O2 |
Molecular weight: | 339.208 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 51.07 % |
Polar Surface area: | 69.53 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 2 |
H-Bond Donors: | 2 |
Rings: | 3 |
Aromatic rings: | 1 |
Anionic atoms: | 0 |
Cationic atoms: | 1 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 0 |
X | Y | Z |
---|---|---|
24.3718 | 14.2107 | 8.6105 |
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 |
BR1 | CD2 | LEU- 78 | 3.96 | 0 | Hydrophobic |
C5 | CD2 | LEU- 78 | 3.85 | 0 | Hydrophobic |
C13 | OD1 | ASP- 80 | 3.57 | 0 | Ionic (Ligand Cationic) |
C13 | OD2 | ASP- 80 | 3.5 | 0 | Ionic (Ligand Cationic) |
N14 | OD2 | ASP- 80 | 2.72 | 161.28 | H-Bond (Ligand Donor) |
N16 | OD1 | ASP- 80 | 2.77 | 156.44 | H-Bond (Ligand Donor) |
N16 | OD2 | ASP- 80 | 3.49 | 125.69 | H-Bond (Ligand Donor) |
C18 | CB | SER- 83 | 3.91 | 0 | Hydrophobic |
C19 | CG1 | VAL- 117 | 4.35 | 0 | Hydrophobic |
C19 | CD2 | TYR- 119 | 3.63 | 0 | Hydrophobic |
C9 | CE1 | PHE- 156 | 4.47 | 0 | Hydrophobic |
BR1 | CD1 | ILE- 158 | 3.95 | 0 | Hydrophobic |
BR1 | CZ2 | TRP- 163 | 4.19 | 0 | Hydrophobic |
C18 | CD1 | ILE- 166 | 3.66 | 0 | Hydrophobic |
C3 | CD1 | ILE- 166 | 3.3 | 0 | Hydrophobic |
C13 | OD2 | ASP- 276 | 3.78 | 0 | Ionic (Ligand Cationic) |
N16 | OD2 | ASP- 276 | 2.78 | 163.84 | H-Bond (Ligand Donor) |
C17 | CB | THR- 279 | 4.49 | 0 | Hydrophobic |