sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.090 Å
X-ray
2013-03-27
| 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: | 25.776 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.636 | 1076.625 |
| % Hydrophobic | % Polar |
|---|---|
| 53.61 | 46.39 |
| According to VolSite | |
| HET Code: | I4I |
|---|---|
| Formula: | C26H32N4O8 |
| Molecular weight: | 528.554 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.74 % |
| Polar Surface area: | 177.03 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 10 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -15.0499 | -30.5337 | 10.5849 |
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 |
| CAK | CD1 | ILE- 21 | 3.33 | 0 | Hydrophobic |
| CAL | CB | ALA- 94 | 4.43 | 0 | Hydrophobic |
| CB | CE | MET- 103 | 4.26 | 0 | Hydrophobic |
| CG2 | SD | MET- 103 | 3.74 | 0 | Hydrophobic |
| CAB | SD | MET- 103 | 3.66 | 0 | Hydrophobic |
| CAL | CB | MET- 147 | 3.66 | 0 | Hydrophobic |
| CAD | CZ | PHE- 149 | 3.84 | 0 | Hydrophobic |
| CAR | CD1 | PHE- 149 | 3.73 | 0 | Hydrophobic |
| CBH | CE2 | PHE- 149 | 3.91 | 0 | Hydrophobic |
| CBI | CE1 | PHE- 149 | 3.7 | 0 | Hydrophobic |
| O | OH | TYR- 158 | 2.57 | 155.9 | H-Bond (Protein Donor) |
| CAB | CD1 | TYR- 158 | 3.42 | 0 | Hydrophobic |
| CBH | CE1 | TYR- 158 | 4.05 | 0 | Hydrophobic |
| CG2 | CE1 | TYR- 158 | 4.01 | 0 | Hydrophobic |
| CBD | CE | MET- 161 | 4.48 | 0 | Hydrophobic |
| CG2 | CG | MET- 161 | 3.61 | 0 | Hydrophobic |
| OAI | NZ | LYS- 165 | 2.8 | 156.25 | H-Bond (Protein Donor) |
| CBC | CB | ALA- 191 | 4.34 | 0 | Hydrophobic |
| CAD | CB | PRO- 193 | 4.17 | 0 | Hydrophobic |
| CBI | CB | PRO- 193 | 4.07 | 0 | Hydrophobic |
| OAJ | N | ILE- 194 | 3.22 | 144.48 | H-Bond (Protein Donor) |
| CAO | CB | ILE- 194 | 4.35 | 0 | Hydrophobic |
| CAD | CE | MET- 199 | 4.17 | 0 | Hydrophobic |
| CAD | CD2 | LEU- 218 | 3.83 | 0 | Hydrophobic |
