sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.970 Å
X-ray
2013-03-22
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.320 | 7.320 | 7.320 | 0.000 | 7.320 | 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 | 100 % |
| B-Factor: | 31.394 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 1 |
| Cofactors: | H4B |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.392 | 2102.625 |
| % Hydrophobic | % Polar |
|---|---|
| 42.70 | 57.30 |
| According to VolSite | |
| HET Code: | QJ2 |
|---|---|
| Formula: | C17H24N4 |
| Molecular weight: | 284.399 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 75.28 % |
| Polar Surface area: | 77.81 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 9.51033 | 2.20181 | 23.584 |
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 |
| C27 | CB | SER- 477 | 3.62 | 0 | Hydrophobic |
| C27 | CG | GLN- 478 | 3.63 | 0 | Hydrophobic |
| C03 | CG | PRO- 565 | 3.8 | 0 | Hydrophobic |
| C04 | CB | PRO- 565 | 4.28 | 0 | Hydrophobic |
| C23 | CG1 | VAL- 567 | 4.24 | 0 | Hydrophobic |
| C05 | CG2 | VAL- 567 | 3.71 | 0 | Hydrophobic |
| C09 | CG2 | VAL- 567 | 3.75 | 0 | Hydrophobic |
| N22 | OD1 | ASN- 569 | 2.93 | 165.69 | H-Bond (Ligand Donor) |
| C07 | CD1 | PHE- 584 | 3.66 | 0 | Hydrophobic |
| N02 | O | TRP- 587 | 2.86 | 146.47 | H-Bond (Ligand Donor) |
| N01 | OE1 | GLU- 592 | 2.52 | 168.27 | H-Bond (Ligand Donor) |
| N01 | OE2 | GLU- 592 | 3.28 | 131.38 | H-Bond (Ligand Donor) |
| N02 | OE2 | GLU- 592 | 2.58 | 174.37 | H-Bond (Ligand Donor) |
| C12 | CH2 | TRP- 678 | 4.05 | 0 | Hydrophobic |
| C11 | CZ3 | TRP- 678 | 3.81 | 0 | Hydrophobic |
