sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.960 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 |
|---|---|
| A | 100 % |
| B-Factor: | 31.914 |
|---|---|
| Number of residues: | 17 |
| Including | |
| Standard Amino Acids: | 15 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | NA |
| Ligandability | Volume (Å3) |
|---|---|
| 0.311 | 2318.625 |
| % Hydrophobic | % Polar |
|---|---|
| 49.49 | 50.51 |
| According to VolSite | |
| HET Code: | 6NI |
|---|---|
| Formula: | C7H5N3O2 |
| Molecular weight: | 163.133 g/mol |
| DrugBank ID: | DB03100 |
| Buried Surface Area: | 83.38 % |
| 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 |
|---|---|---|
| 12.7216 | 16.9591 | 56.8827 |
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 | CG | PRO- 334 | 4.17 | 0 | Hydrophobic |
| C5 | CG2 | VAL- 336 | 4.03 | 0 | Hydrophobic |
| N1 | O | TRP- 356 | 2.81 | 155.4 | H-Bond (Ligand Donor) |
| N2 | N | MET- 358 | 2.88 | 155.69 | H-Bond (Protein Donor) |
| C9 | CG | GLU- 361 | 4.4 | 0 | Hydrophobic |
