sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.050 Å
X-ray
2011-07-12
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.110 | 7.110 | 7.110 | 0.000 | 7.110 | 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: | 42.979 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 1 |
| Cofactors: | H4B |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.362 | 2241.000 |
| % Hydrophobic | % Polar |
|---|---|
| 41.87 | 58.13 |
| According to VolSite | |
| HET Code: | JK5 |
|---|---|
| Formula: | C21H27ClF3N4O |
| Molecular weight: | 443.913 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.12 % |
| Polar Surface area: | 76.78 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 8.2536 | 2.2305 | 25.3186 |
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 |
| C07 | CH2 | TRP- 306 | 3.6 | 0 | Hydrophobic |
| C07 | CE | MET- 336 | 4.13 | 0 | Hydrophobic |
| C03 | CE | MET- 336 | 3.56 | 0 | Hydrophobic |
| C07 | CD2 | LEU- 337 | 3.76 | 0 | Hydrophobic |
| F15 | CG | GLN- 478 | 4.35 | 0 | Hydrophobic |
| C26 | CB | PRO- 565 | 3.71 | 0 | Hydrophobic |
| C21 | CB | PRO- 565 | 3.67 | 0 | Hydrophobic |
| C23 | CG | PRO- 565 | 3.8 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 567 | 3.92 | 0 | Hydrophobic |
| F15 | CG2 | VAL- 567 | 3.25 | 0 | Hydrophobic |
| CL25 | CD1 | PHE- 584 | 4.1 | 0 | Hydrophobic |
| F16 | CE2 | TYR- 588 | 3.88 | 0 | Hydrophobic |
| F23 | CD2 | TYR- 588 | 4.31 | 0 | Hydrophobic |
| C07 | CZ | TYR- 706 | 3.8 | 0 | Hydrophobic |
| C03 | CD1 | TYR- 706 | 3.47 | 0 | Hydrophobic |
| N1' | O4 | H4B- 760 | 2.81 | 154.67 | H-Bond (Ligand Donor) |
