sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 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 |
|---|---|
| A | 100 % |
| B-Factor: | 21.175 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.573 | 465.750 |
| % Hydrophobic | % Polar |
|---|---|
| 40.58 | 59.42 |
| According to VolSite | |
| HET Code: | TH2 |
|---|---|
| Formula: | C23H31O5 |
| Molecular weight: | 387.489 g/mol |
| DrugBank ID: | DB08619 |
| Buried Surface Area: | 40.24 % |
| 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 |
|---|---|---|
| -0.4315 | 17.3281 | 5.82989 |
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 |
| C8 | CZ2 | TRP- 37 | 4.21 | 0 | Hydrophobic |
| C15 | CH2 | TRP- 37 | 4 | 0 | Hydrophobic |
| C18 | CZ3 | TRP- 37 | 3.62 | 0 | Hydrophobic |
| C19 | CD2 | TRP- 37 | 4.18 | 0 | Hydrophobic |
| C6 | CE2 | TRP- 37 | 4.06 | 0 | Hydrophobic |
| C1 | CE2 | TRP- 45 | 4.35 | 0 | Hydrophobic |
| C2 | CZ2 | TRP- 45 | 4.42 | 0 | Hydrophobic |
| C19 | CD2 | TRP- 45 | 3.37 | 0 | Hydrophobic |
| C18 | CB | PHE- 78 | 4.05 | 0 | Hydrophobic |
| C21 | CD2 | PHE- 78 | 3.54 | 0 | Hydrophobic |
| C22 | CD1 | PHE- 78 | 3.85 | 0 | Hydrophobic |
| C7 | CB | SER- 98 | 4.36 | 0 | Hydrophobic |
| O3 | N | GLY- 107 | 2.51 | 177.2 | H-Bond (Protein Donor) |
