sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2011-09-26
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.090 | 6.090 | 6.090 | 0.000 | 6.090 | 2 |
| 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: | 39.932 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 1 |
| Cofactors: | H4B |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.360 | 2173.500 |
| % Hydrophobic | % Polar |
|---|---|
| 41.93 | 58.07 |
| According to VolSite | |
| HET Code: | 08R |
|---|---|
| Formula: | C21H32N4O2 |
| Molecular weight: | 372.504 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 53.36 % |
| Polar Surface area: | 90.59 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 8.51763 | 1.78774 | 24.9934 |
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 |
| C25 | CD2 | LEU- 337 | 4.17 | 0 | Hydrophobic |
| C03 | CG | PRO- 565 | 3.69 | 0 | Hydrophobic |
| C04 | CB | PRO- 565 | 4.18 | 0 | Hydrophobic |
| C05 | CG2 | VAL- 567 | 3.64 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 567 | 3.85 | 0 | Hydrophobic |
| C3' | CG2 | VAL- 567 | 3.91 | 0 | Hydrophobic |
| C07 | CD1 | PHE- 584 | 3.7 | 0 | Hydrophobic |
| N02 | O | TRP- 587 | 2.81 | 155.99 | H-Bond (Ligand Donor) |
| N02 | OE2 | GLU- 592 | 2.68 | 168.94 | H-Bond (Ligand Donor) |
| N01 | OE2 | GLU- 592 | 3.31 | 131.6 | H-Bond (Ligand Donor) |
| N01 | OE1 | GLU- 592 | 2.62 | 170.31 | H-Bond (Ligand Donor) |
| N1' | OE1 | GLU- 592 | 2.93 | 140.92 | H-Bond (Ligand Donor) |
| N1' | OE1 | GLU- 592 | 2.93 | 0 | Ionic (Ligand Cationic) |
