sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2015-11-12
| Name: | 7-alpha-hydroxysteroid deydrogenase |
|---|---|
| ID: | G9FRD7_9CLOT |
| AC: | G9FRD7 |
| Organism: | Clostridium sardiniense |
| Reign: | Bacteria |
| TaxID: | 29369 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 3 % |
| D | 97 % |
| B-Factor: | 19.301 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.823 | 911.250 |
| % Hydrophobic | % Polar |
|---|---|
| 43.70 | 56.30 |
| According to VolSite | |
| HET Code: | TUD |
|---|---|
| Formula: | C26H44NO6S |
| Molecular weight: | 498.696 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.96 % |
| Polar Surface area: | 135.14 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 8.38359 | 17.4132 | 33.0043 |
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 |
| C21 | CG2 | THR- 94 | 4 | 0 | Hydrophobic |
| O25 | N | THR- 94 | 3.02 | 148.89 | H-Bond (Protein Donor) |
| C21 | CG1 | VAL- 96 | 3.57 | 0 | Hydrophobic |
| O7 | OG1 | THR- 145 | 2.64 | 142.9 | H-Bond (Protein Donor) |
| C4 | CG2 | ILE- 146 | 3.93 | 0 | Hydrophobic |
| C12 | CD | ARG- 155 | 4.09 | 0 | Hydrophobic |
| O7 | OH | TYR- 158 | 2.82 | 160.76 | H-Bond (Protein Donor) |
| C8 | CE2 | TYR- 158 | 4.47 | 0 | Hydrophobic |
| C14 | CZ | TYR- 158 | 3.87 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 190 | 3.84 | 0 | Hydrophobic |
| C23 | CB | ALA- 195 | 4.49 | 0 | Hydrophobic |
| C18 | CB | ALA- 196 | 3.93 | 0 | Hydrophobic |
| C21 | CB | ASN- 199 | 3.83 | 0 | Hydrophobic |
| C18 | CG | MET- 200 | 3.94 | 0 | Hydrophobic |
| C11 | SD | MET- 200 | 3.65 | 0 | Hydrophobic |
| C19 | CE1 | PHE- 204 | 4.11 | 0 | Hydrophobic |
| C1 | CZ | PHE- 204 | 3.54 | 0 | Hydrophobic |
| C19 | CE2 | PHE- 208 | 4.42 | 0 | Hydrophobic |
| C1 | CE2 | PHE- 208 | 3.95 | 0 | Hydrophobic |
| C15 | C2D | NAP- 301 | 4.17 | 0 | Hydrophobic |
| C16 | C4N | NAP- 301 | 3.26 | 0 | Hydrophobic |
| C18 | C4N | NAP- 301 | 3.92 | 0 | Hydrophobic |
| C14 | C3N | NAP- 301 | 4.19 | 0 | Hydrophobic |
| C17 | C5N | NAP- 301 | 4.04 | 0 | Hydrophobic |
| O29 | O | HOH- 434 | 2.63 | 161.31 | H-Bond (Protein Donor) |
