sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
Å
NMR
2001-01-25
| Name: | Antitumor antibiotic C-1027 apoprotein |
|---|---|
| ID: | CAGA_STRGL |
| AC: | Q06110 |
| Organism: | Streptomyces globisporus |
| Reign: | Bacteria |
| TaxID: | 1908 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 0.000 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.971 | 401.625 |
| % Hydrophobic | % Polar |
|---|---|
| 46.22 | 53.78 |
| According to VolSite | |
| HET Code: | ROM |
|---|---|
| Formula: | C43H46ClN3O13 |
| Molecular weight: | 848.291 g/mol |
| DrugBank ID: | DB03933 |
| Buried Surface Area: | 33.57 % |
| Polar Surface area: | 220.61 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 13 |
| H-Bond Donors: | 6 |
| Rings: | 8 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -5.3575 | 6.44357 | -6.51723 |
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 |
| C3' | CZ | TYR- 32 | 4.06 | 0 | Hydrophobic |
| C'7 | CB | PRO- 47 | 3.91 | 0 | Hydrophobic |
| C7X | CB | PRO- 47 | 3.49 | 0 | Hydrophobic |
| C'9 | CB | ALA- 50 | 4.32 | 0 | Hydrophobic |
| C7X | CB | PRO- 76 | 4.12 | 0 | Hydrophobic |
| C3 | CB | PRO- 76 | 4.23 | 0 | Hydrophobic |
| C13 | CB | PRO- 76 | 4.45 | 0 | Hydrophobic |
| C'8 | CB | PRO- 76 | 3.36 | 0 | Hydrophobic |
| O2' | OG | SER- 98 | 3.34 | 132.46 | H-Bond (Ligand Donor) |
| O9 | OG | SER- 98 | 2.78 | 151.9 | H-Bond (Protein Donor) |
| C8 | CB | SER- 98 | 4.44 | 0 | Hydrophobic |
