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
2010-05-25
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.070 | 7.070 | 7.070 | 0.000 | 7.070 | 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 | 22 % |
| B | 78 % |
| B-Factor: | 34.711 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 4 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | CL CL ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.294 | 2369.250 |
| % Hydrophobic | % Polar |
|---|---|
| 45.16 | 54.84 |
| According to VolSite | |
| HET Code: | XFN |
|---|---|
| Formula: | C22H27N5 |
| Molecular weight: | 361.483 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.89 % |
| Polar Surface area: | 103.83 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 15.6969 | 2.637 | 54.466 |
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 |
| C38 | CG | PRO- 565 | 3.98 | 0 | Hydrophobic |
| C07 | CG2 | VAL- 567 | 4.02 | 0 | Hydrophobic |
| C36 | CG2 | VAL- 567 | 3.63 | 0 | Hydrophobic |
| C42 | CD1 | PHE- 584 | 3.63 | 0 | Hydrophobic |
| N41 | O | TRP- 587 | 2.78 | 147.42 | H-Bond (Ligand Donor) |
| N40 | OE2 | GLU- 592 | 3.38 | 126.81 | H-Bond (Ligand Donor) |
| N40 | OE1 | GLU- 592 | 2.59 | 162.9 | H-Bond (Ligand Donor) |
| N41 | OE2 | GLU- 592 | 2.64 | 169.24 | H-Bond (Ligand Donor) |
| DuAr | CZ | ARG- 596 | 3.71 | 18.04 | Pi/Cation |
| C08 | CD | ARG- 596 | 3.99 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 677 | 4.26 | 0 | Hydrophobic |
| C08 | CZ3 | TRP- 678 | 3.36 | 0 | Hydrophobic |
| C09 | CH2 | TRP- 678 | 3.7 | 0 | Hydrophobic |
| C18 | CD2 | TRP- 678 | 3.89 | 0 | Hydrophobic |
| C18 | CZ | PHE- 691 | 3.61 | 0 | Hydrophobic |
