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
2008-12-24
| 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: | 52.440 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.640 | 637.875 |
| % Hydrophobic | % Polar |
|---|---|
| 70.90 | 29.10 |
| According to VolSite | |
| HET Code: | JPJ |
|---|---|
| Formula: | C20H16Cl2O2 |
| Molecular weight: | 359.246 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 70.45 % |
| Polar Surface area: | 29.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -27.6828 | -49.6601 | -13.2967 |
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 |
| C16 | CB | PHE- 97 | 4.48 | 0 | Hydrophobic |
| CL21 | CD1 | PHE- 97 | 3.97 | 0 | Hydrophobic |
| CL21 | CB | MET- 98 | 4.26 | 0 | Hydrophobic |
| C22 | SD | MET- 103 | 4.05 | 0 | Hydrophobic |
| C6 | CB | PHE- 149 | 4.33 | 0 | Hydrophobic |
| C7 | CE1 | PHE- 149 | 4.33 | 0 | Hydrophobic |
| C18 | CZ | PHE- 149 | 3.54 | 0 | Hydrophobic |
| C23 | CZ | PHE- 149 | 3.48 | 0 | Hydrophobic |
| C18 | CE2 | TYR- 158 | 4.14 | 0 | Hydrophobic |
| C14 | CE | MET- 161 | 4.15 | 0 | Hydrophobic |
| C7 | CB | PRO- 193 | 4.12 | 0 | Hydrophobic |
| C23 | CB | PRO- 193 | 3.57 | 0 | Hydrophobic |
| C3 | CB | ALA- 198 | 3.88 | 0 | Hydrophobic |
| C15 | CB | ALA- 198 | 3.43 | 0 | Hydrophobic |
| C4 | CB | MET- 199 | 3.99 | 0 | Hydrophobic |
| C19 | CG1 | ILE- 202 | 4.29 | 0 | Hydrophobic |
| C22 | CD1 | ILE- 202 | 3.6 | 0 | Hydrophobic |
| C26 | CG2 | ILE- 215 | 3.32 | 0 | Hydrophobic |
| C25 | CB | ILE- 215 | 4.37 | 0 | Hydrophobic |
| C24 | CG2 | ILE- 215 | 4.34 | 0 | Hydrophobic |
| C25 | CD1 | LEU- 218 | 4.08 | 0 | Hydrophobic |
| C24 | CG | GLU- 219 | 4.45 | 0 | Hydrophobic |
| O22 | O2D | NAD- 300 | 2.62 | 125.1 | H-Bond (Ligand Donor) |
| C7 | C3N | NAD- 300 | 3.84 | 0 | Hydrophobic |
| CL20 | C2D | NAD- 300 | 3.49 | 0 | Hydrophobic |
| C2 | C2D | NAD- 300 | 3.73 | 0 | Hydrophobic |
