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: | 7.600 | 7.600 | 7.600 | 0.000 | 7.600 | 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 | 4 % |
| B | 96 % |
| B-Factor: | 22.151 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 4 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.243 | 2497.500 |
| % Hydrophobic | % Polar |
|---|---|
| 46.89 | 53.11 |
| According to VolSite | |
| HET Code: | XFJ |
|---|---|
| Formula: | C21H25N5 |
| Molecular weight: | 347.457 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 68.11 % |
| 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 |
|---|---|---|
| 15.682 | 4.29188 | 56.8605 |
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 | 3.66 | 0 | Hydrophobic |
| C23 | CG | MET- 336 | 3.66 | 0 | Hydrophobic |
| C27 | CG | MET- 336 | 3.68 | 0 | Hydrophobic |
| C24 | SD | MET- 336 | 3.65 | 0 | Hydrophobic |
| C23 | CD2 | LEU- 337 | 3.78 | 0 | Hydrophobic |
| C27 | CD2 | LEU- 337 | 4.25 | 0 | Hydrophobic |
| C03 | CG | PRO- 565 | 3.9 | 0 | Hydrophobic |
| C09 | CG2 | VAL- 567 | 3.55 | 0 | Hydrophobic |
| C05 | CG2 | VAL- 567 | 3.65 | 0 | Hydrophobic |
| C07 | CD1 | PHE- 584 | 3.6 | 0 | Hydrophobic |
| N02 | O | TRP- 587 | 2.81 | 153.08 | H-Bond (Ligand Donor) |
| N01 | OE1 | GLU- 592 | 2.69 | 169.39 | H-Bond (Ligand Donor) |
| N02 | OE2 | GLU- 592 | 2.81 | 172.97 | H-Bond (Ligand Donor) |
| C17 | CH2 | TRP- 678 | 3.82 | 0 | Hydrophobic |
| C27 | CE1 | TYR- 706 | 4.33 | 0 | Hydrophobic |
| N22 | O | HOH- 1442 | 2.88 | 167.75 | H-Bond (Ligand Donor) |
| N11 | O | HOH- 1472 | 2.66 | 144.52 | H-Bond (Protein Donor) |
