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
1998-09-17
| Name: | Enoyl-[acyl-carrier-protein] reductase [NADH] |
|---|---|
| ID: | INHA_MYCTU |
| AC: | P9WGR1 |
| Organism: | Mycobacterium tuberculosis |
| Reign: | Bacteria |
| TaxID: | 83332 |
| EC Number: | 1.3.1.9 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 53.953 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.596 | 793.125 |
| % Hydrophobic | % Polar |
|---|---|
| 63.83 | 36.17 |
| According to VolSite | |
| HET Code: | THT |
|---|---|
| Formula: | C20H39NO2S |
| Molecular weight: | 357.594 g/mol |
| DrugBank ID: | DB02990 |
| Buried Surface Area: | 56.37 % |
| Polar Surface area: | 71.47 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 0 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 18 |
| X | Y | Z |
|---|---|---|
| 17.1501 | -15.7191 | -8.73804 |
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 |
| C16 | CG | MET- 103 | 4.36 | 0 | Hydrophobic |
| C5 | CE | MET- 103 | 3.78 | 0 | Hydrophobic |
| C17 | CE | MET- 103 | 3.38 | 0 | Hydrophobic |
| C20 | CE | MET- 103 | 3.91 | 0 | Hydrophobic |
| C10 | CE2 | PHE- 149 | 3.27 | 0 | Hydrophobic |
| C11 | CZ | PHE- 149 | 3.2 | 0 | Hydrophobic |
| C16 | CB | ALA- 157 | 3.8 | 0 | Hydrophobic |
| C11 | CE1 | TYR- 158 | 3.2 | 0 | Hydrophobic |
| C13 | CD1 | TYR- 158 | 3.47 | 0 | Hydrophobic |
| C10 | CG | PRO- 193 | 4.23 | 0 | Hydrophobic |
| S6 | CB | ALA- 198 | 3.95 | 0 | Hydrophobic |
| C21 | CB | ALA- 198 | 3.74 | 0 | Hydrophobic |
| S6 | SD | MET- 199 | 4.44 | 0 | Hydrophobic |
| C10 | CE | MET- 199 | 3.98 | 0 | Hydrophobic |
| C12 | CE | MET- 199 | 3.95 | 0 | Hydrophobic |
| C15 | CE | MET- 199 | 4.1 | 0 | Hydrophobic |
| C18 | SD | MET- 199 | 3.66 | 0 | Hydrophobic |
| C19 | CG1 | ILE- 202 | 3.53 | 0 | Hydrophobic |
| C20 | CG2 | ILE- 202 | 3.95 | 0 | Hydrophobic |
| C14 | CG1 | ILE- 215 | 3.47 | 0 | Hydrophobic |
| C18 | CD1 | ILE- 215 | 4.43 | 0 | Hydrophobic |
| C15 | CD1 | ILE- 215 | 3.37 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 218 | 4.49 | 0 | Hydrophobic |
| N3 | O1A | NAD- 1303 | 2.62 | 159.59 | H-Bond (Ligand Donor) |
| O7 | O2D | NAD- 1303 | 3.13 | 166.69 | H-Bond (Protein Donor) |
