sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.810 Å
X-ray
2010-01-10
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 10.681 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.722 | 840.375 |
| % Hydrophobic | % Polar |
|---|---|
| 72.29 | 27.71 |
| According to VolSite | |
| HET Code: | TCU |
|---|---|
| Formula: | C19H24O2 |
| Molecular weight: | 284.393 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 79.85 % |
| 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: | 7 |
| X | Y | Z |
|---|---|---|
| -5.73971 | -14.047 | -4.36319 |
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 |
| C11 | CB | MET- 98 | 4.2 | 0 | Hydrophobic |
| C10 | CE | MET- 103 | 4.01 | 0 | Hydrophobic |
| C1 | CB | PHE- 149 | 4.1 | 0 | Hydrophobic |
| C16 | CE2 | PHE- 149 | 3.91 | 0 | Hydrophobic |
| C17 | CZ | PHE- 149 | 4.19 | 0 | Hydrophobic |
| C18 | CE1 | PHE- 149 | 3.45 | 0 | Hydrophobic |
| C19 | SD | MET- 155 | 4.38 | 0 | Hydrophobic |
| C21 | CB | ALA- 157 | 3.97 | 0 | Hydrophobic |
| O17 | OH | TYR- 158 | 2.57 | 154.57 | H-Bond (Protein Donor) |
| C20 | CB | TYR- 158 | 4.28 | 0 | Hydrophobic |
| C18 | CD1 | TYR- 158 | 3.57 | 0 | Hydrophobic |
| C11 | SD | MET- 161 | 3.76 | 0 | Hydrophobic |
| C10 | CG | MET- 161 | 3.65 | 0 | Hydrophobic |
| C12 | CE | MET- 161 | 3.8 | 0 | Hydrophobic |
| C16 | CB | PRO- 193 | 4.29 | 0 | Hydrophobic |
| C14 | CB | ALA- 198 | 3.44 | 0 | Hydrophobic |
| C4 | CB | ALA- 198 | 4.22 | 0 | Hydrophobic |
| C13 | CB | ALA- 198 | 3.59 | 0 | Hydrophobic |
| C4 | CB | MET- 199 | 4.27 | 0 | Hydrophobic |
| C16 | CE | MET- 199 | 3.71 | 0 | Hydrophobic |
| C11 | CG2 | ILE- 202 | 3.73 | 0 | Hydrophobic |
| C12 | CD1 | ILE- 202 | 3.7 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 203 | 3.68 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 203 | 3.98 | 0 | Hydrophobic |
| C9 | CG2 | VAL- 203 | 3.99 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 218 | 4.27 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 218 | 4.38 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 218 | 4.18 | 0 | Hydrophobic |
| C16 | C4N | NAD- 1270 | 4.19 | 0 | Hydrophobic |
| C14 | C2D | NAD- 1270 | 3.61 | 0 | Hydrophobic |
| C5 | C2D | NAD- 1270 | 3.98 | 0 | Hydrophobic |
| C8 | C2D | NAD- 1270 | 4.07 | 0 | Hydrophobic |
