sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 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 |
|---|---|
| A | 100 % |
| B-Factor: | 41.059 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.084 | 330.750 |
| % Hydrophobic | % Polar |
|---|---|
| 48.98 | 51.02 |
| According to VolSite | |
| HET Code: | FMN |
|---|---|
| Formula: | C17H19N4O9P |
| Molecular weight: | 454.328 g/mol |
| DrugBank ID: | DB03247 |
| Buried Surface Area: | 59.54 % |
| 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 |
|---|---|---|
| -4.18703 | 21.9864 | -6.611 |
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 |
| C8M | CD1 | ILE- 22 | 3.7 | 0 | Hydrophobic |
| C8 | CG2 | ILE- 22 | 3.55 | 0 | Hydrophobic |
| C8 | CG2 | ILE- 22 | 3.55 | 0 | Hydrophobic |
| N3 | OD1 | ASN- 30 | 3.12 | 152.37 | H-Bond (Ligand Donor) |
| O4 | ND2 | ASN- 30 | 3.34 | 150.99 | H-Bond (Protein Donor) |
| C6 | CD1 | LEU- 39 | 3.55 | 0 | Hydrophobic |
| C7M | CG | PHE- 46 | 3.47 | 0 | Hydrophobic |
| C8M | CE2 | PHE- 46 | 4.1 | 0 | Hydrophobic |
| O4 | NE2 | GLN- 48 | 3.11 | 133.93 | H-Bond (Protein Donor) |
| N5 | NE2 | GLN- 48 | 3.16 | 143.31 | H-Bond (Protein Donor) |
| O2 | NH1 | ARG- 63 | 2.82 | 143.8 | H-Bond (Protein Donor) |
| O4' | NE | ARG- 63 | 3.06 | 168.17 | H-Bond (Protein Donor) |
| C2' | CB | ARG- 63 | 4.19 | 0 | Hydrophobic |
| C5' | CD | ARG- 63 | 3.6 | 0 | Hydrophobic |
| C9A | CG1 | ILE- 64 | 3.95 | 0 | Hydrophobic |
| C2' | CG1 | ILE- 64 | 4.2 | 0 | Hydrophobic |
| O2' | OD2 | ASP- 67 | 3.06 | 157.76 | H-Bond (Ligand Donor) |
