sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.900 Å
X-ray
2015-03-19
| Name: | Family 3 adenylate cyclase |
|---|---|
| ID: | K9TLZ5_9CYAN |
| AC: | K9TLZ5 |
| Organism: | Oscillatoria acuminata PCC 6304 |
| Reign: | Bacteria |
| TaxID: | 56110 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 99.999 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.892 | 664.875 |
| % Hydrophobic | % Polar |
|---|---|
| 51.78 | 48.22 |
| According to VolSite | |
| HET Code: | FMN |
|---|---|
| Formula: | C17H19N4O9P |
| Molecular weight: | 454.328 g/mol |
| DrugBank ID: | DB03247 |
| Buried Surface Area: | 52.8 % |
| Polar Surface area: | 217.05 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 12 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 13.3438 | -29.592 | 3.46232 |
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 |
| C7 | CG2 | ILE- 22 | 3.65 | 0 | Hydrophobic |
| C8 | CG2 | ILE- 22 | 3.68 | 0 | Hydrophobic |
| C2' | CG2 | ILE- 25 | 4.46 | 0 | Hydrophobic |
| O1P | NZ | LYS- 29 | 3.49 | 129.89 | H-Bond (Protein Donor) |
| O1P | NZ | LYS- 29 | 3.49 | 0 | Ionic (Protein Cationic) |
| O3P | NZ | LYS- 29 | 3.75 | 0 | Ionic (Protein Cationic) |
| N3 | OD1 | ASN- 30 | 2.82 | 151.04 | H-Bond (Ligand Donor) |
| C7M | CD2 | LEU- 39 | 3.83 | 0 | Hydrophobic |
| C7M | CD1 | PHE- 46 | 3.62 | 0 | Hydrophobic |
| C5' | CD | ARG- 63 | 3.78 | 0 | Hydrophobic |
| C9A | CG1 | ILE- 64 | 4.19 | 0 | Hydrophobic |
| C1' | CG1 | ILE- 64 | 4.38 | 0 | Hydrophobic |
| C8 | CG2 | ILE- 64 | 4.15 | 0 | Hydrophobic |
| O3' | OD2 | ASP- 67 | 2.72 | 153.91 | H-Bond (Ligand Donor) |
