sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.080 Å
X-ray
2011-11-01
| 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: | 47.115 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 1 |
| Cofactors: | H4B |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.373 | 2173.500 |
| % Hydrophobic | % Polar |
|---|---|
| 43.94 | 56.06 |
| According to VolSite | |
| HET Code: | HW7 |
|---|---|
| Formula: | C21H28ClFN3O2 |
| Molecular weight: | 408.917 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.61 % |
| Polar Surface area: | 73.98 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 7.94907 | 2.68607 | 25.8695 |
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 |
| C07 | CH2 | TRP- 306 | 3.51 | 0 | Hydrophobic |
| C03 | CE | MET- 336 | 3.52 | 0 | Hydrophobic |
| C04 | CE | MET- 336 | 3.43 | 0 | Hydrophobic |
| C03 | CD2 | LEU- 337 | 3.87 | 0 | Hydrophobic |
| C25 | CB | PRO- 565 | 4.33 | 0 | Hydrophobic |
| C24 | CG | PRO- 565 | 3.67 | 0 | Hydrophobic |
| F23 | CG | PRO- 565 | 4.02 | 0 | Hydrophobic |
| C23 | CB | PRO- 565 | 3.95 | 0 | Hydrophobic |
| C22 | CG2 | VAL- 567 | 3.96 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 567 | 3.82 | 0 | Hydrophobic |
| CL2 | CD2 | TYR- 588 | 3.75 | 0 | Hydrophobic |
| CL2 | CB | MET- 589 | 4.13 | 0 | Hydrophobic |
| CL2 | CG | GLU- 592 | 3.64 | 0 | Hydrophobic |
| C07 | CZ | TYR- 706 | 3.83 | 0 | Hydrophobic |
| C03 | CD1 | TYR- 706 | 3.41 | 0 | Hydrophobic |
| N1' | O4 | H4B- 760 | 2.6 | 146.17 | H-Bond (Ligand Donor) |
