2.250 Å
X-ray
2007-01-10
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: | 25.084 |
---|---|
Number of residues: | 27 |
Including | |
Standard Amino Acids: | 25 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 2 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.976 | 897.750 |
% Hydrophobic | % Polar |
---|---|
44.74 | 55.26 |
According to VolSite |
HET Code: | 8IP |
---|---|
Formula: | C17H16N4 |
Molecular weight: | 276.336 g/mol |
DrugBank ID: | DB07284 |
Buried Surface Area: | 51.08 % |
Polar Surface area: | 63.83 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 4 |
H-Bond Donors: | 2 |
Rings: | 3 |
Aromatic rings: | 3 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 4 |
X | Y | Z |
---|---|---|
69.5058 | 46.8438 | 7.13429 |
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 |
C16 | CD2 | LEU- 30 | 4.11 | 0 | Hydrophobic |
C14 | CD2 | LEU- 30 | 3.89 | 0 | Hydrophobic |
N1 | OD1 | ASP- 32 | 2.84 | 122.3 | H-Bond (Ligand Donor) |
N1 | OD2 | ASP- 32 | 3.18 | 175.14 | H-Bond (Ligand Donor) |
N8 | OD2 | ASP- 32 | 2.93 | 164.93 | H-Bond (Ligand Donor) |
C9 | CZ | TYR- 71 | 4.35 | 0 | Hydrophobic |
C17 | CD1 | ILE- 110 | 3.82 | 0 | Hydrophobic |
C9 | CD1 | ILE- 118 | 3.75 | 0 | Hydrophobic |
N1 | OD1 | ASP- 228 | 2.87 | 144.84 | H-Bond (Ligand Donor) |
N1 | OD2 | ASP- 228 | 3.19 | 133.58 | H-Bond (Ligand Donor) |
N3 | OD2 | ASP- 228 | 2.69 | 160.59 | H-Bond (Ligand Donor) |