sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2011-11-04
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.440 | 6.440 | 6.440 | 0.000 | 6.440 | 1 |
| 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 |
|---|---|
| I | 4 % |
| K | 96 % |
| B-Factor: | 16.016 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.495 | 749.250 |
| % Hydrophobic | % Polar |
|---|---|
| 61.26 | 38.74 |
| According to VolSite | |
| HET Code: | 09T |
|---|---|
| Formula: | C16H14Cl2N2 |
| Molecular weight: | 305.202 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.7 % |
| Polar Surface area: | 17.82 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 5.87805 | -9.4286 | 119.694 |
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 |
| C14 | CB | ALA- 92 | 3.96 | 0 | Hydrophobic |
| CL8 | CD2 | LEU- 99 | 4.11 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 99 | 3.54 | 0 | Hydrophobic |
| CL8 | CB | SER- 155 | 3.77 | 0 | Hydrophobic |
| N12 | OH | TYR- 156 | 2.82 | 171.9 | H-Bond (Protein Donor) |
| C9 | CE1 | TYR- 156 | 4.36 | 0 | Hydrophobic |
| C7 | CD1 | TYR- 156 | 3.3 | 0 | Hydrophobic |
| CL1 | CB | TYR- 156 | 3.93 | 0 | Hydrophobic |
| C15 | CG | MET- 159 | 3.83 | 0 | Hydrophobic |
| C17 | CB | ALA- 196 | 4.15 | 0 | Hydrophobic |
| C19 | CB | ALA- 196 | 4.11 | 0 | Hydrophobic |
| CL8 | CD1 | ILE- 200 | 3.44 | 0 | Hydrophobic |
| C19 | CD1 | ILE- 200 | 4.35 | 0 | Hydrophobic |
| C18 | CD1 | ILE- 200 | 3.99 | 0 | Hydrophobic |
| C6 | CG1 | ILE- 200 | 3.55 | 0 | Hydrophobic |
| C9 | CE1 | PHE- 203 | 4 | 0 | Hydrophobic |
| CL1 | SD | MET- 206 | 3.55 | 0 | Hydrophobic |
| C2 | SD | MET- 206 | 3.85 | 0 | Hydrophobic |
| CL1 | CE | MET- 256 | 3.9 | 0 | Hydrophobic |
| N12 | O2D | NAD- 261 | 2.69 | 166.19 | H-Bond (Protein Donor) |
| C9 | C3N | NAD- 261 | 4.3 | 0 | Hydrophobic |
