sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2010-06-21
| 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 | 57 % |
| B | 43 % |
| B-Factor: | 37.292 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.212 | 2561.625 |
| % Hydrophobic | % Polar |
|---|---|
| 41.90 | 58.10 |
| According to VolSite | |
| HET Code: | H4B |
|---|---|
| Formula: | C9H15N5O3 |
| Molecular weight: | 241.247 g/mol |
| DrugBank ID: | DB00360 |
| Buried Surface Area: | 68.1 % |
| Polar Surface area: | 132 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 6 |
| Rings: | 2 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 7.136 | 3.00818 | 34.3687 |
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 |
| O10 | O | SER- 334 | 2.59 | 140.15 | H-Bond (Ligand Donor) |
| C9 | CG2 | VAL- 336 | 4.05 | 0 | Hydrophobic |
| O4 | NH1 | ARG- 596 | 2.83 | 146.04 | H-Bond (Protein Donor) |
| C7 | CZ2 | TRP- 676 | 3.57 | 0 | Hydrophobic |
| C10 | CE2 | TRP- 676 | 4.24 | 0 | Hydrophobic |
| N8 | O | VAL- 677 | 2.92 | 174.21 | H-Bond (Ligand Donor) |
| C10 | CG1 | VAL- 677 | 4.43 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 677 | 3.48 | 0 | Hydrophobic |
| N2 | O | TRP- 678 | 3.19 | 168.96 | H-Bond (Ligand Donor) |
| C6 | CE2 | TRP- 678 | 4.37 | 0 | Hydrophobic |
| C7 | CE2 | PHE- 691 | 3.9 | 0 | Hydrophobic |
| C11 | CG | GLU- 694 | 3.96 | 0 | Hydrophobic |
| O4 | O | HOH- 1064 | 2.6 | 179.94 | H-Bond (Protein Donor) |
