sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2006-01-06
| Name: | Neocarzinostatin |
|---|---|
| ID: | NCZS_STRCZ |
| AC: | P0A3R9 |
| Organism: | Streptomyces carzinostaticus |
| Reign: | Bacteria |
| TaxID: | 1897 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 20 % |
| F | 80 % |
| B-Factor: | 24.628 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.072 | 712.125 |
| % Hydrophobic | % Polar |
|---|---|
| 53.55 | 46.45 |
| According to VolSite | |
| HET Code: | TH2 |
|---|---|
| Formula: | C23H31O5 |
| Molecular weight: | 387.489 g/mol |
| DrugBank ID: | DB08619 |
| Buried Surface Area: | 44.99 % |
| Polar Surface area: | 83.5 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 11.9594 | 60.4731 | -11.439 |
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 |
| C19 | CE2 | TRP- 33 | 3.54 | 0 | Hydrophobic |
| C1 | CH2 | TRP- 33 | 3.87 | 0 | Hydrophobic |
| C6 | CB | TRP- 33 | 3.49 | 0 | Hydrophobic |
| C6 | CD2 | TYR- 35 | 3.66 | 0 | Hydrophobic |
| C7 | CE2 | TYR- 35 | 3.69 | 0 | Hydrophobic |
| O3 | OG | SER- 47 | 2.84 | 165.73 | H-Bond (Protein Donor) |
| C2 | CB | PRO- 49 | 4.18 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 52 | 4.33 | 0 | Hydrophobic |
| C7 | CZ | PHE- 78 | 4.19 | 0 | Hydrophobic |
| C9 | CD2 | PHE- 78 | 4.28 | 0 | Hydrophobic |
| C12 | CB | PHE- 78 | 3.97 | 0 | Hydrophobic |
| C15 | CE1 | PHE- 78 | 4.16 | 0 | Hydrophobic |
| C14 | CD1 | PHE- 78 | 3.87 | 0 | Hydrophobic |
| C15 | CB | SER- 98 | 3.89 | 0 | Hydrophobic |
