sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.560 Å
X-ray
2002-07-29
| Name: | Nitric oxide synthase, endothelial |
|---|---|
| ID: | NOS3_HUMAN |
| AC: | P29474 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.14.13.39 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 38.096 |
|---|---|
| Number of residues: | 16 |
| Including | |
| Standard Amino Acids: | 15 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.303 | 2332.125 |
| % Hydrophobic | % Polar |
|---|---|
| 45.01 | 54.99 |
| According to VolSite | |
| HET Code: | INE |
|---|---|
| Formula: | C7H4BrN3O2 |
| Molecular weight: | 242.030 g/mol |
| DrugBank ID: | DB01997 |
| Buried Surface Area: | 85.11 % |
| Polar Surface area: | 74.5 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 21.8709 | 14.0729 | 22.728 |
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 |
| C8 | CB | PRO- 334 | 4.13 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 336 | 3.88 | 0 | Hydrophobic |
| BR | CG2 | VAL- 336 | 4.45 | 0 | Hydrophobic |
| BR | CD1 | PHE- 353 | 3.32 | 0 | Hydrophobic |
| N1 | O | TRP- 356 | 2.97 | 150.85 | H-Bond (Ligand Donor) |
| O12 | N | MET- 358 | 3.07 | 132.61 | H-Bond (Protein Donor) |
| C6 | CG | GLU- 361 | 4.44 | 0 | Hydrophobic |
