sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2006-11-03
| 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: | 35.198 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.782 | 722.250 |
| % Hydrophobic | % Polar |
|---|---|
| 70.09 | 29.91 |
| According to VolSite | |
| HET Code: | 4PI |
|---|---|
| Formula: | C20H23NO |
| Molecular weight: | 293.403 g/mol |
| DrugBank ID: | DB07123 |
| Buried Surface Area: | 70.82 % |
| Polar Surface area: | 20.31 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 49.8705 | 52.1443 | 36.9823 |
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 |
| C5 | CE | MET- 103 | 3.93 | 0 | Hydrophobic |
| C10 | CE1 | PHE- 149 | 3.77 | 0 | Hydrophobic |
| C25 | SD | MET- 155 | 4.09 | 0 | Hydrophobic |
| C10 | CE1 | TYR- 158 | 3.25 | 0 | Hydrophobic |
| O32 | OH | TYR- 158 | 3 | 135.91 | H-Bond (Protein Donor) |
| C5 | CG | MET- 161 | 4.05 | 0 | Hydrophobic |
| C22 | CB | PRO- 193 | 3.78 | 0 | Hydrophobic |
| C23 | CG | PRO- 193 | 3.52 | 0 | Hydrophobic |
| C27 | CB | ALA- 198 | 4.03 | 0 | Hydrophobic |
| C8 | CG | MET- 199 | 3.61 | 0 | Hydrophobic |
| C8 | CD1 | ILE- 202 | 3.97 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 202 | 4.01 | 0 | Hydrophobic |
| C22 | CG2 | VAL- 203 | 4.5 | 0 | Hydrophobic |
| C37 | CG2 | VAL- 203 | 3.92 | 0 | Hydrophobic |
| C24 | CG | LEU- 218 | 3.44 | 0 | Hydrophobic |
| C25 | CD2 | LEU- 218 | 3.28 | 0 | Hydrophobic |
| C23 | CB | GLU- 219 | 3.78 | 0 | Hydrophobic |
| C27 | C5B | NAD- 300 | 3.9 | 0 | Hydrophobic |
| C3 | C2D | NAD- 300 | 3.22 | 0 | Hydrophobic |
| O32 | O2D | NAD- 300 | 3.04 | 160.08 | H-Bond (Protein Donor) |
