sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.770 Å
X-ray
2015-08-22
| Name: | Aldehyde Dehydrogenase |
|---|---|
| ID: | A9KN57_CLOPH |
| AC: | A9KN57 |
| Organism: | Clostridium phytofermentans |
| Reign: | Bacteria |
| TaxID: | 357809 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 34.852 |
|---|---|
| Number of residues: | 47 |
| Including | |
| Standard Amino Acids: | 44 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.709 | 516.375 |
| % Hydrophobic | % Polar |
|---|---|
| 47.06 | 52.94 |
| According to VolSite | |
| HET Code: | COA |
|---|---|
| Formula: | C21H32N7O16P3S |
| Molecular weight: | 763.502 g/mol |
| DrugBank ID: | DB01992 |
| Buried Surface Area: | 46.65 % |
| Polar Surface area: | 426.11 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 21 |
| H-Bond Donors: | 6 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 18 |
| X | Y | Z |
|---|---|---|
| -31.805 | 15.371 | 15.4765 |
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 |
| CDP | CE | MET- 85 | 4.14 | 0 | Hydrophobic |
| N6A | O | THR- 134 | 3.17 | 164.72 | H-Bond (Ligand Donor) |
| CDP | SG | CYS- 136 | 3.74 | 0 | Hydrophobic |
| CDP | CG2 | THR- 137 | 3.85 | 0 | Hydrophobic |
| N1A | ND2 | ASN- 160 | 3.01 | 144.97 | H-Bond (Protein Donor) |
| N6A | O | ASN- 160 | 2.65 | 157.7 | H-Bond (Ligand Donor) |
| O1A | NE2 | HIS- 162 | 2.93 | 172.16 | H-Bond (Protein Donor) |
| C1B | CD1 | LEU- 198 | 4.09 | 0 | Hydrophobic |
| C1B | CG1 | VAL- 221 | 4.27 | 0 | Hydrophobic |
| C2P | CB | ALA- 269 | 3.35 | 0 | Hydrophobic |
| O2A | NH2 | ARG- 318 | 3.11 | 165.79 | H-Bond (Protein Donor) |
| O5A | NE | ARG- 318 | 3.08 | 146.8 | H-Bond (Protein Donor) |
| O6A | NE | ARG- 318 | 3.18 | 143.71 | H-Bond (Protein Donor) |
| O5A | CZ | ARG- 318 | 3.91 | 0 | Ionic (Protein Cationic) |
| CCP | CG | ARG- 318 | 4.26 | 0 | Hydrophobic |
| CEP | CD | ARG- 318 | 4.31 | 0 | Hydrophobic |
| CDP | CG1 | VAL- 321 | 4.12 | 0 | Hydrophobic |
| CEP | CG2 | VAL- 321 | 3.96 | 0 | Hydrophobic |
| S1P | CG | GLU- 357 | 4.09 | 0 | Hydrophobic |
| S1P | SD | MET- 359 | 3.22 | 0 | Hydrophobic |
