sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2010-06-21
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.820 | 7.820 | 7.820 | 0.000 | 7.820 | 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 | 92 % |
| B | 8 % |
| B-Factor: | 46.279 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 1 |
| Cofactors: | H4B |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.309 | 2369.250 |
| % Hydrophobic | % Polar |
|---|---|
| 41.03 | 58.97 |
| According to VolSite | |
| HET Code: | JRS |
|---|---|
| Formula: | C21H31FN4O |
| Molecular weight: | 374.495 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.59 % |
| Polar Surface area: | 81.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| 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 |
|---|---|---|
| 7.95156 | 2.786 | 25.3993 |
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 |
| N1' | O | HOH- 2 | 3.21 | 152.64 | H-Bond (Ligand Donor) |
| F13 | CZ3 | TRP- 306 | 3.32 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 336 | 3.48 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 337 | 4.21 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 337 | 3.45 | 0 | Hydrophobic |
| C4A | CB | PRO- 565 | 4.29 | 0 | Hydrophobic |
| C5A | CG | PRO- 565 | 3.68 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 567 | 4.35 | 0 | Hydrophobic |
| C3A | CG2 | VAL- 567 | 3.79 | 0 | Hydrophobic |
| C4' | CG2 | VAL- 567 | 3.67 | 0 | Hydrophobic |
| C8A | CD1 | PHE- 584 | 3.64 | 0 | Hydrophobic |
| N6A | O | TRP- 587 | 2.65 | 154.38 | H-Bond (Ligand Donor) |
| N1' | OE1 | GLU- 592 | 3.03 | 138.39 | H-Bond (Ligand Donor) |
| N1A | OE2 | GLU- 592 | 3.26 | 131.68 | H-Bond (Ligand Donor) |
| N1A | OE1 | GLU- 592 | 2.64 | 154.57 | H-Bond (Ligand Donor) |
| N6A | OE2 | GLU- 592 | 2.67 | 165.51 | H-Bond (Ligand Donor) |
| N1' | OE1 | GLU- 592 | 3.03 | 0 | Ionic (Ligand Cationic) |
| C4 | CH2 | TRP- 678 | 3.56 | 0 | Hydrophobic |
| C4 | CE2 | TYR- 706 | 3.8 | 0 | Hydrophobic |
