sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2006-02-24
| 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 | 38 % |
| B | 62 % |
| B-Factor: | 40.932 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.258 | 2463.750 |
| % Hydrophobic | % Polar |
|---|---|
| 43.56 | 56.44 |
| According to VolSite | |
| HET Code: | 7AP |
|---|---|
| Formula: | C9H12N6O2 |
| Molecular weight: | 236.231 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 63.48 % |
| Polar Surface area: | 144.06 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 4 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 17.0025 | 4.71959 | 47.9918 |
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 |
| O2' | O | SER- 334 | 3.01 | 141.02 | H-Bond (Ligand Donor) |
| C3' | CB | MET- 336 | 3.7 | 0 | Hydrophobic |
| N3 | NH1 | ARG- 596 | 3.37 | 126.88 | H-Bond (Protein Donor) |
| N2 | O | TRP- 678 | 3.1 | 150.19 | H-Bond (Ligand Donor) |
| DuAr | DuAr | TRP- 678 | 3.98 | 0 | Aromatic Face/Face |
| C1' | CE2 | PHE- 691 | 4.49 | 0 | Hydrophobic |
