sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2005-09-19
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.000 | 9.000 | 9.000 | 0.000 | 9.000 | 1 |
| 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 |
|---|---|
| C | 100 % |
| B-Factor: | 28.021 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.354 | 857.250 |
| % Hydrophobic | % Polar |
|---|---|
| 55.12 | 44.88 |
| According to VolSite | |
| HET Code: | 8PS |
|---|---|
| Formula: | C20H26O2 |
| Molecular weight: | 298.419 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.57 % |
| 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: | 9 |
| X | Y | Z |
|---|---|---|
| 27.6143 | 23.1382 | 102.885 |
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 |
| C12 | CE | MET- 103 | 3.52 | 0 | Hydrophobic |
| C14 | CZ | PHE- 149 | 3.84 | 0 | Hydrophobic |
| C1 | CB | PHE- 149 | 4.02 | 0 | Hydrophobic |
| C16 | CE1 | PHE- 149 | 3.76 | 0 | Hydrophobic |
| C18 | SD | MET- 155 | 3.61 | 0 | Hydrophobic |
| C20 | CG | PRO- 156 | 3.75 | 0 | Hydrophobic |
| C20 | CB | ALA- 157 | 4.46 | 0 | Hydrophobic |
| C19 | CB | ALA- 157 | 3.99 | 0 | Hydrophobic |
| C15 | CD1 | TYR- 158 | 3.92 | 0 | Hydrophobic |
| C17 | CB | TYR- 158 | 4 | 0 | Hydrophobic |
| O17 | OH | TYR- 158 | 2.71 | 146.91 | H-Bond (Protein Donor) |
| C11 | CE | MET- 161 | 4 | 0 | Hydrophobic |
| C12 | SD | MET- 161 | 3.68 | 0 | Hydrophobic |
| C13 | CG | MET- 161 | 4.04 | 0 | Hydrophobic |
| C14 | CB | PRO- 193 | 4.27 | 0 | Hydrophobic |
| C19 | CG1 | ILE- 215 | 4.41 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 218 | 3.37 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 218 | 3.78 | 0 | Hydrophobic |
| C21 | CB | LEU- 218 | 3.4 | 0 | Hydrophobic |
| O17 | O2D | NAD- 403 | 2.74 | 138.19 | H-Bond (Ligand Donor) |
| C5 | C2D | NAD- 403 | 4.14 | 0 | Hydrophobic |
| C9 | C2D | NAD- 403 | 3.66 | 0 | Hydrophobic |
