sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2003-04-21
| 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: | 23.942 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.571 | 1157.625 |
| % Hydrophobic | % Polar |
|---|---|
| 55.98 | 44.02 |
| According to VolSite | |
| HET Code: | GEQ |
|---|---|
| Formula: | C26H24N3O |
| Molecular weight: | 394.488 g/mol |
| DrugBank ID: | DB04289 |
| Buried Surface Area: | 63.97 % |
| Polar Surface area: | 40.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 2 |
| Rings: | 6 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 14.9057 | 14.7638 | 8.34377 |
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 |
| C1A | CE | MET- 103 | 3.97 | 0 | Hydrophobic |
| C3F | SD | MET- 103 | 3.99 | 0 | Hydrophobic |
| C4E | SD | MET- 155 | 4 | 0 | Hydrophobic |
| C5F | CB | ALA- 157 | 3.52 | 0 | Hydrophobic |
| O2B | OH | TYR- 158 | 3.07 | 155.72 | H-Bond (Protein Donor) |
| C5F | CB | TYR- 158 | 4.2 | 0 | Hydrophobic |
| C1A | CE | MET- 161 | 3.63 | 0 | Hydrophobic |
| C2E | CG | PRO- 193 | 3.77 | 0 | Hydrophobic |
| C4A | CG2 | THR- 196 | 4.15 | 0 | Hydrophobic |
| C4A | CB | ALA- 198 | 4.16 | 0 | Hydrophobic |
| C5E | CD1 | ILE- 215 | 3.82 | 0 | Hydrophobic |
| C1F | CG2 | ILE- 215 | 3.91 | 0 | Hydrophobic |
| C5F | CD1 | ILE- 215 | 3.39 | 0 | Hydrophobic |
| C1E | CG2 | ILE- 215 | 3.68 | 0 | Hydrophobic |
| C5E | CG | LEU- 218 | 4.1 | 0 | Hydrophobic |
| C4E | CB | LEU- 218 | 3.37 | 0 | Hydrophobic |
| C2E | CG | GLU- 219 | 4.36 | 0 | Hydrophobic |
| N9A | O1A | NAD- 300 | 2.95 | 143.33 | H-Bond (Ligand Donor) |
| O2B | O2D | NAD- 300 | 2.91 | 159.56 | H-Bond (Protein Donor) |
| C2A | C2D | NAD- 300 | 3.92 | 0 | Hydrophobic |
