sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.920 Å
X-ray
2013-03-22
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.850 | 6.850 | 6.850 | 0.000 | 6.850 | 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: | 37.114 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | H4B |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.803 | 1717.875 |
| % Hydrophobic | % Polar |
|---|---|
| 44.60 | 55.40 |
| According to VolSite | |
| HET Code: | QJ7 |
|---|---|
| Formula: | C21H24FN4O |
| Molecular weight: | 367.440 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.08 % |
| Polar Surface area: | 77.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 7.52407 | 3.22733 | 25.5043 |
Image generated by PoseView
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 |
| C23 | CB | MET- 336 | 3.95 | 0 | Hydrophobic |
| C20 | CE | MET- 336 | 3.77 | 0 | Hydrophobic |
| F23 | CG | LEU- 337 | 4.05 | 0 | Hydrophobic |
| C23 | CB | LEU- 337 | 4.45 | 0 | Hydrophobic |
| C03 | CG | PRO- 565 | 3.85 | 0 | Hydrophobic |
| C04 | CB | PRO- 565 | 4.32 | 0 | Hydrophobic |
| C08 | CG2 | VAL- 567 | 4.34 | 0 | Hydrophobic |
| C05 | CG2 | VAL- 567 | 3.63 | 0 | Hydrophobic |
| C07 | CG2 | VAL- 567 | 4.41 | 0 | Hydrophobic |
| C14 | CG2 | VAL- 567 | 3.69 | 0 | Hydrophobic |
| C07 | CD1 | PHE- 584 | 3.65 | 0 | Hydrophobic |
| N02 | O | TRP- 587 | 2.65 | 141.49 | H-Bond (Ligand Donor) |
| N01 | OE2 | GLU- 592 | 3.35 | 136.85 | H-Bond (Ligand Donor) |
| N01 | OE1 | GLU- 592 | 2.6 | 163.19 | H-Bond (Ligand Donor) |
| N02 | OE2 | GLU- 592 | 2.79 | 171.13 | H-Bond (Ligand Donor) |
| C20 | CH2 | TRP- 678 | 4.25 | 0 | Hydrophobic |
| F23 | CD1 | TYR- 706 | 4.01 | 0 | Hydrophobic |
| C20 | CE2 | TYR- 706 | 4.37 | 0 | Hydrophobic |
