2.100 Å
X-ray
2013-02-25
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: | 28.419 |
---|---|
Number of residues: | 39 |
Including | |
Standard Amino Acids: | 38 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.419 | 637.875 |
% Hydrophobic | % Polar |
---|---|
30.69 | 69.31 |
According to VolSite |
HET Code: | WZV |
---|---|
Formula: | C20H21F3N5O3 |
Molecular weight: | 436.408 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 57.44 % |
Polar Surface area: | 111.52 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 4 |
H-Bond Donors: | 3 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 0 |
Cationic atoms: | 1 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 6 |
X | Y | Z |
---|---|---|
-19.119 | 41.615 | 90.8997 |
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 |
F30 | CD1 | TYR- 75 | 3.65 | 0 | Hydrophobic |
C28 | CE1 | TYR- 75 | 4.19 | 0 | Hydrophobic |
C12 | CD2 | LEU- 91 | 4.29 | 0 | Hydrophobic |
C8 | CD2 | LEU- 91 | 4.27 | 0 | Hydrophobic |
N15 | OD2 | ASP- 93 | 3.44 | 129.27 | H-Bond (Ligand Donor) |
N15 | OD1 | ASP- 93 | 2.89 | 161.36 | H-Bond (Ligand Donor) |
C14 | CB | SER- 96 | 3.95 | 0 | Hydrophobic |
C2 | CE1 | TYR- 132 | 3.47 | 0 | Hydrophobic |
C14 | CZ | TYR- 132 | 3.5 | 0 | Hydrophobic |
C14 | CD1 | ILE- 179 | 3.49 | 0 | Hydrophobic |
C11 | CD1 | ILE- 179 | 3.93 | 0 | Hydrophobic |
N15 | OD2 | ASP- 289 | 2.85 | 150.09 | H-Bond (Ligand Donor) |
N13 | O | GLY- 291 | 3.04 | 143.15 | H-Bond (Ligand Donor) |
F29 | CG2 | THR- 293 | 3.49 | 0 | Hydrophobic |
C18 | CB | THR- 293 | 4.44 | 0 | Hydrophobic |
F29 | CB | ALA- 396 | 3.2 | 0 | Hydrophobic |