1.850 Å
X-ray
2013-04-14
Min | Mean | Median | Standard Deviation | Max | Count | |
---|---|---|---|---|---|---|
pChEMBL: | 7.430 | 7.430 | 7.430 | 0.000 | 7.430 | 1 |
Name: | Nitric oxide synthase, brain |
---|---|
ID: | NOS1_RAT |
AC: | P29476 |
Organism: | Rattus norvegicus |
Reign: | Eukaryota |
TaxID: | 10116 |
EC Number: | 1.14.13.39 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 96 % |
B | 4 % |
B-Factor: | 30.563 |
---|---|
Number of residues: | 26 |
Including | |
Standard Amino Acids: | 23 |
Non Standard Amino Acids: | 2 |
Water Molecules: | 1 |
Cofactors: | H4B |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.310 | 2372.625 |
% Hydrophobic | % Polar |
---|---|
41.25 | 58.75 |
According to VolSite |
HET Code: | Q13 |
---|---|
Formula: | C18H28N5O2 |
Molecular weight: | 346.447 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 59.31 % |
Polar Surface area: | 123.92 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 6 |
H-Bond Donors: | 3 |
Rings: | 2 |
Aromatic rings: | 2 |
Anionic atoms: | 0 |
Cationic atoms: | 1 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 8 |
X | Y | Z |
---|---|---|
8.32748 | 2.95652 | 25 |
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 |
C27 | CH2 | TRP- 306 | 3.63 | 0 | Hydrophobic |
C24 | CE | MET- 336 | 3.58 | 0 | Hydrophobic |
C27 | CD1 | LEU- 337 | 4.11 | 0 | Hydrophobic |
C23 | CD2 | LEU- 337 | 3.64 | 0 | Hydrophobic |
C03 | CG | PRO- 565 | 3.8 | 0 | Hydrophobic |
C04 | CB | PRO- 565 | 4.3 | 0 | Hydrophobic |
C10 | CG2 | VAL- 567 | 4.22 | 0 | Hydrophobic |
C08 | CG2 | VAL- 567 | 4.44 | 0 | Hydrophobic |
C05 | CG2 | VAL- 567 | 3.67 | 0 | Hydrophobic |
C07 | CD1 | PHE- 584 | 3.66 | 0 | Hydrophobic |
N02 | O | TRP- 587 | 2.59 | 142.46 | H-Bond (Ligand Donor) |
N01 | OE2 | GLU- 592 | 3.24 | 136.88 | H-Bond (Ligand Donor) |
N01 | OE1 | GLU- 592 | 2.55 | 161.03 | H-Bond (Ligand Donor) |
N02 | OE2 | GLU- 592 | 2.72 | 165 | H-Bond (Ligand Donor) |
C16 | CH2 | TRP- 678 | 4.11 | 0 | Hydrophobic |
C27 | CE1 | TYR- 706 | 4.27 | 0 | Hydrophobic |