sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2010-05-25
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.990 | 6.990 | 6.990 | 0.000 | 6.990 | 1 |
| 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: | 24.930 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 5 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.260 | 2463.750 |
| % Hydrophobic | % Polar |
|---|---|
| 44.11 | 55.89 |
| According to VolSite | |
| HET Code: | XFK |
|---|---|
| Formula: | C21H25N5 |
| Molecular weight: | 347.457 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 61.18 % |
| Polar Surface area: | 90.71 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 8.38177 | 3.03965 | 25.3555 |
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 |
| C27 | CH2 | TRP- 306 | 3.69 | 0 | Hydrophobic |
| C25 | CE | MET- 336 | 4.3 | 0 | Hydrophobic |
| C27 | CE | MET- 336 | 3.62 | 0 | Hydrophobic |
| C27 | CD2 | LEU- 337 | 4.05 | 0 | Hydrophobic |
| C03 | CG | PRO- 565 | 3.94 | 0 | Hydrophobic |
| C09 | CG2 | VAL- 567 | 3.57 | 0 | Hydrophobic |
| C05 | CG2 | VAL- 567 | 3.7 | 0 | Hydrophobic |
| C07 | CD1 | PHE- 584 | 3.6 | 0 | Hydrophobic |
| N02 | O | TRP- 587 | 2.76 | 151.21 | H-Bond (Ligand Donor) |
| N01 | OE2 | GLU- 592 | 3.45 | 132.2 | H-Bond (Ligand Donor) |
| N01 | OE1 | GLU- 592 | 2.69 | 163.08 | H-Bond (Ligand Donor) |
| N02 | OE2 | GLU- 592 | 2.76 | 172.19 | H-Bond (Ligand Donor) |
| C17 | CH2 | TRP- 678 | 3.87 | 0 | Hydrophobic |
| N22 | O | HOH- 1059 | 2.73 | 165.79 | H-Bond (Ligand Donor) |
| N11 | O | HOH- 1061 | 2.69 | 179.98 | H-Bond (Protein Donor) |
