sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.780 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 | 21 % |
| B | 79 % |
| B-Factor: | 24.795 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 4 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | CL CL ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.248 | 2487.375 |
| % Hydrophobic | % Polar |
|---|---|
| 42.20 | 57.80 |
| According to VolSite | |
| HET Code: | XFN |
|---|---|
| Formula: | C22H27N5 |
| Molecular weight: | 361.483 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 61.62 % |
| 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 |
|---|---|---|
| 15.5774 | 2.54074 | 54.4495 |
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 | SD | MET- 336 | 3.62 | 0 | Hydrophobic |
| C16 | CG | PRO- 565 | 3.88 | 0 | Hydrophobic |
| C08 | CG2 | VAL- 567 | 4.19 | 0 | Hydrophobic |
| C14 | CG2 | VAL- 567 | 3.66 | 0 | Hydrophobic |
| C18 | CD1 | PHE- 584 | 3.63 | 0 | Hydrophobic |
| N17 | O | TRP- 587 | 2.81 | 152.15 | H-Bond (Ligand Donor) |
| N12 | OE1 | GLU- 592 | 2.71 | 158.45 | H-Bond (Ligand Donor) |
| N12 | OE2 | GLU- 592 | 3.39 | 132.27 | H-Bond (Ligand Donor) |
| N17 | OE2 | GLU- 592 | 2.72 | 171.35 | H-Bond (Ligand Donor) |
| DuAr | CZ | ARG- 596 | 3.67 | 162.59 | Pi/Cation |
| C07 | CD | ARG- 596 | 3.93 | 0 | Hydrophobic |
| C42 | CG1 | VAL- 677 | 4.26 | 0 | Hydrophobic |
| C07 | CZ3 | TRP- 678 | 3.45 | 0 | Hydrophobic |
| C34 | CH2 | TRP- 678 | 3.63 | 0 | Hydrophobic |
| C42 | CD2 | TRP- 678 | 4.09 | 0 | Hydrophobic |
| C42 | CZ | PHE- 691 | 3.59 | 0 | Hydrophobic |
