sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.620 Å
X-ray
2014-07-11
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 24.259 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.824 | 364.500 |
| % Hydrophobic | % Polar |
|---|---|
| 52.78 | 47.22 |
| According to VolSite | |
| HET Code: | 566 |
|---|---|
| Formula: | C17H22N2O2 |
| Molecular weight: | 286.369 g/mol |
| DrugBank ID: | DB07155 |
| Buried Surface Area: | 69.12 % |
| Polar Surface area: | 49.41 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 39.3995 | 51.7797 | -79.9892 |
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 |
| C4 | CE | MET- 103 | 4.29 | 0 | Hydrophobic |
| C28 | CE | MET- 103 | 3.83 | 0 | Hydrophobic |
| C16 | CG | PHE- 149 | 4.45 | 0 | Hydrophobic |
| C25 | SD | MET- 155 | 3.93 | 0 | Hydrophobic |
| C26 | CB | ALA- 157 | 3.62 | 0 | Hydrophobic |
| O38 | OH | TYR- 158 | 2.69 | 173.28 | H-Bond (Protein Donor) |
| C16 | CE1 | TYR- 158 | 3.74 | 0 | Hydrophobic |
| C26 | CB | TYR- 158 | 3.73 | 0 | Hydrophobic |
| C4 | CG | MET- 161 | 4.4 | 0 | Hydrophobic |
| C5 | SD | MET- 161 | 4.37 | 0 | Hydrophobic |
| C17 | SD | MET- 199 | 3.35 | 0 | Hydrophobic |
| C28 | CE | MET- 199 | 4.29 | 0 | Hydrophobic |
| C26 | CG1 | ILE- 215 | 3.64 | 0 | Hydrophobic |
| C27 | CD1 | ILE- 215 | 3.42 | 0 | Hydrophobic |
| C25 | CD1 | LEU- 218 | 3.86 | 0 | Hydrophobic |
| C1 | C5B | NAD- 400 | 4.12 | 0 | Hydrophobic |
| C2 | C2D | NAD- 400 | 4.24 | 0 | Hydrophobic |
| C16 | C3N | NAD- 400 | 3.41 | 0 | Hydrophobic |
| O38 | O2D | NAD- 400 | 2.66 | 146.17 | H-Bond (Protein Donor) |
