sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
2013-04-27
| Name: | Nicotinamide phosphoribosyltransferase |
|---|---|
| ID: | NAMPT_HUMAN |
| AC: | P43490 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.4.2.12 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 8 % |
| B | 92 % |
| B-Factor: | 13.857 |
|---|---|
| Number of residues: | 44 |
| Including | |
| Standard Amino Acids: | 39 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 5 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.847 | 1245.375 |
| % Hydrophobic | % Polar |
|---|---|
| 41.46 | 58.54 |
| According to VolSite | |
| HET Code: | 1QS |
|---|---|
| Formula: | C21H15F2N3O3S |
| Molecular weight: | 427.424 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.55 % |
| Polar Surface area: | 88.91 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 10.348 | -5.0756 | 43.6726 |
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 |
| F29 | CD1 | TYR- 188 | 3.44 | 0 | Hydrophobic |
| C4 | CB | HIS- 191 | 4 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 193 | 3.97 | 0 | Aromatic Face/Face |
| N8 | OD2 | ASP- 219 | 3.04 | 159.01 | H-Bond (Ligand Donor) |
| F29 | CB | TYR- 240 | 4.29 | 0 | Hydrophobic |
| C24 | CG2 | VAL- 242 | 4.16 | 0 | Hydrophobic |
| C26 | CG1 | VAL- 242 | 3.54 | 0 | Hydrophobic |
| C26 | CG1 | VAL- 242 | 3.54 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 242 | 3.39 | 0 | Hydrophobic |
| C1 | CB | ALA- 244 | 4.22 | 0 | Hydrophobic |
| F30 | CG | PRO- 273 | 3.72 | 0 | Hydrophobic |
| C1 | CB | SER- 275 | 3.69 | 0 | Hydrophobic |
| C24 | CD1 | ILE- 309 | 3.82 | 0 | Hydrophobic |
| C2 | CD1 | ILE- 309 | 4.1 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 351 | 3.88 | 0 | Hydrophobic |
