sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.750 Å
X-ray
2012-08-29
| Name: | Neuronal calcium sensor 1 |
|---|---|
| ID: | NCS1_HUMAN |
| AC: | P62166 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 28.450 |
|---|---|
| Number of residues: | 13 |
| Including | |
| Standard Amino Acids: | 12 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.027 | 631.125 |
| % Hydrophobic | % Polar |
|---|---|
| 54.01 | 45.99 |
| According to VolSite | |
| HET Code: | P2G |
|---|---|
| Formula: | C11H12N5O8P |
| Molecular weight: | 373.215 g/mol |
| DrugBank ID: | DB04757 |
| Buried Surface Area: | 28.46 % |
| Polar Surface area: | 206.22 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 11 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 1 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -10.5592 | -11.7495 | 4.6225 |
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 |
| C2' | CG2 | THR- 92 | 4.45 | 0 | Hydrophobic |
| O2' | O | LYS- 100 | 3.02 | 131.49 | H-Bond (Ligand Donor) |
| C2' | CE3 | TRP- 103 | 4.02 | 0 | Hydrophobic |
| C2' | CB | ALA- 104 | 4.47 | 0 | Hydrophobic |
| C1' | CD2 | LEU- 183 | 4.23 | 0 | Hydrophobic |
