sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2006-11-12
| Name: | NADP-dependent isopropanol dehydrogenase |
|---|---|
| ID: | ADH_THEBR |
| AC: | P14941 |
| Organism: | Thermoanaerobacter brockii |
| Reign: | Bacteria |
| TaxID: | 29323 |
| EC Number: | 1.1.1.80 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 98 % |
| D | 2 % |
| B-Factor: | 47.630 |
|---|---|
| Number of residues: | 48 |
| Including | |
| Standard Amino Acids: | 47 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.687 | 810.000 |
| % Hydrophobic | % Polar |
|---|---|
| 42.92 | 57.08 |
| According to VolSite | |
| HET Code: | NAP |
|---|---|
| Formula: | C21H25N7O17P3 |
| Molecular weight: | 740.381 g/mol |
| DrugBank ID: | DB03461 |
| Buried Surface Area: | 58.48 % |
| Polar Surface area: | 405.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 21 |
| H-Bond Donors: | 5 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 4 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 13 |
| X | Y | Z |
|---|---|---|
| 69.6171 | 90.4532 | 20.8245 |
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 |
| C3D | CB | THR- 38 | 4.18 | 0 | Hydrophobic |
| C5N | CE | MET- 151 | 4.39 | 0 | Hydrophobic |
| C5N | CG2 | THR- 154 | 3.29 | 0 | Hydrophobic |
| C3B | CG1 | ILE- 175 | 4.5 | 0 | Hydrophobic |
| O3B | N | ILE- 175 | 2.51 | 140.45 | H-Bond (Protein Donor) |
| C5N | CG2 | VAL- 178 | 3.87 | 0 | Hydrophobic |
| C5D | CG2 | VAL- 178 | 3.61 | 0 | Hydrophobic |
| O1X | N | SER- 199 | 2.85 | 147.69 | H-Bond (Protein Donor) |
| O1X | N | ARG- 200 | 2.58 | 163.39 | H-Bond (Protein Donor) |
| O3X | NE | ARG- 200 | 3.25 | 146.98 | H-Bond (Protein Donor) |
| O2X | OH | TYR- 218 | 3.2 | 136.06 | H-Bond (Protein Donor) |
| C2D | CB | TYR- 267 | 3.72 | 0 | Hydrophobic |
| C3N | CE | MET- 285 | 3.74 | 0 | Hydrophobic |
| O2A | NZ | LYS- 340 | 3.44 | 148.77 | H-Bond (Protein Donor) |
| O2A | NZ | LYS- 340 | 3.44 | 0 | Ionic (Protein Cationic) |
