sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2010-06-30
| Name: | Enoyl-[acyl-carrier-protein] reductase [NADH] |
|---|---|
| ID: | Q5NGQ3_FRATT |
| AC: | Q5NGQ3 |
| Organism: | Francisella tularensis subsp. tularensis |
| Reign: | Bacteria |
| TaxID: | 177416 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 34.953 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.162 | 502.875 |
| % Hydrophobic | % Polar |
|---|---|
| 57.05 | 42.95 |
| According to VolSite | |
| HET Code: | TCL |
|---|---|
| Formula: | C12H7Cl3O2 |
| Molecular weight: | 289.542 g/mol |
| DrugBank ID: | DB08604 |
| Buried Surface Area: | 77.83 % |
| Polar Surface area: | 29.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -19.2055 | -41.3148 | -33.8392 |
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 |
| CL16 | CB | ALA- 92 | 3.71 | 0 | Hydrophobic |
| C9 | CB | ALA- 92 | 4 | 0 | Hydrophobic |
| CL15 | CD1 | PHE- 93 | 3.95 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 99 | 3.74 | 0 | Hydrophobic |
| C1 | CB | TYR- 146 | 4.31 | 0 | Hydrophobic |
| CL14 | CZ | TYR- 146 | 3.52 | 0 | Hydrophobic |
| O17 | OH | TYR- 156 | 2.58 | 167.68 | H-Bond (Protein Donor) |
| C1 | CE1 | TYR- 156 | 3.42 | 0 | Hydrophobic |
| CL14 | CB | PRO- 191 | 4.28 | 0 | Hydrophobic |
| CL16 | CB | ALA- 196 | 3.51 | 0 | Hydrophobic |
| C9 | CB | ALA- 196 | 3.35 | 0 | Hydrophobic |
| C3 | CB | ALA- 197 | 4.03 | 0 | Hydrophobic |
| C3 | CG1 | ILE- 200 | 4.37 | 0 | Hydrophobic |
| C12 | CD1 | ILE- 200 | 3.71 | 0 | Hydrophobic |
| CL14 | CE1 | PHE- 203 | 3.86 | 0 | Hydrophobic |
| CL14 | C4N | NAD- 261 | 4.19 | 0 | Hydrophobic |
| CL16 | C3D | NAD- 261 | 3.43 | 0 | Hydrophobic |
| C5 | C2D | NAD- 261 | 3.86 | 0 | Hydrophobic |
| C8 | C2D | NAD- 261 | 4.16 | 0 | Hydrophobic |
| O17 | O2D | NAD- 261 | 2.6 | 127.88 | H-Bond (Ligand Donor) |
