sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2005-09-19
| 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: | 25.697 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.442 | 897.750 |
| % Hydrophobic | % Polar |
|---|---|
| 61.65 | 38.35 |
| According to VolSite | |
| HET Code: | 5PP |
|---|---|
| Formula: | C17H20O2 |
| Molecular weight: | 256.339 g/mol |
| DrugBank ID: | DB07178 |
| Buried Surface Area: | 65.67 % |
| 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: | 6 |
| X | Y | Z |
|---|---|---|
| 15.3839 | 12.3251 | 9.27495 |
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 |
| C13 | SD | MET- 103 | 4.27 | 0 | Hydrophobic |
| C12 | CE | MET- 103 | 3.91 | 0 | Hydrophobic |
| C1 | CB | PHE- 149 | 4.21 | 0 | Hydrophobic |
| C14 | CZ | PHE- 149 | 3.7 | 0 | Hydrophobic |
| C15 | CE1 | PHE- 149 | 3.44 | 0 | Hydrophobic |
| C18 | CB | ALA- 157 | 4.36 | 0 | Hydrophobic |
| O17 | OH | TYR- 158 | 2.75 | 144.18 | H-Bond (Protein Donor) |
| C15 | CD1 | TYR- 158 | 3.96 | 0 | Hydrophobic |
| C1 | CE1 | TYR- 158 | 3.4 | 0 | Hydrophobic |
| C17 | CD1 | TYR- 158 | 3.94 | 0 | Hydrophobic |
| C12 | CE | MET- 161 | 3.92 | 0 | Hydrophobic |
| C14 | CB | PRO- 193 | 3.93 | 0 | Hydrophobic |
| C3 | SD | MET- 199 | 3.69 | 0 | Hydrophobic |
| C16 | CG2 | ILE- 215 | 4.47 | 0 | Hydrophobic |
| C18 | CD1 | ILE- 215 | 3.72 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 218 | 4.49 | 0 | Hydrophobic |
| O17 | O2D | NAD- 301 | 2.5 | 147.24 | H-Bond (Ligand Donor) |
| C10 | C5B | NAD- 301 | 4.27 | 0 | Hydrophobic |
| C5 | C2D | NAD- 301 | 4.05 | 0 | Hydrophobic |
| C8 | C2D | NAD- 301 | 3.81 | 0 | Hydrophobic |
