sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.350 Å
X-ray
2009-09-18
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 4.580 | 4.580 | 4.580 | 0.000 | 4.580 | 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: | 41.560 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 2 |
| Cofactors: | H4B |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.296 | 2399.625 |
| % Hydrophobic | % Polar |
|---|---|
| 40.65 | 59.35 |
| According to VolSite | |
| HET Code: | JI5 |
|---|---|
| Formula: | C21H31FN5 |
| Molecular weight: | 372.503 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 51.5 % |
| Polar Surface area: | 79.58 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 7.93004 | 2.79207 | 25.464 |
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 |
| C81 | CH2 | TRP- 306 | 3.73 | 0 | Hydrophobic |
| C51 | CG1 | VAL- 336 | 3.96 | 0 | Hydrophobic |
| C51 | CD2 | LEU- 337 | 4.36 | 0 | Hydrophobic |
| C81 | CD1 | LEU- 337 | 4.14 | 0 | Hydrophobic |
| C13 | CB | PRO- 565 | 4.31 | 0 | Hydrophobic |
| C16 | CB | PRO- 565 | 4.44 | 0 | Hydrophobic |
| C14 | CG | PRO- 565 | 3.8 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 567 | 3.77 | 0 | Hydrophobic |
| F13 | CD1 | PHE- 584 | 4.04 | 0 | Hydrophobic |
| N1' | O4 | H4B- 760 | 2.73 | 164.11 | H-Bond (Ligand Donor) |
