sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2005-09-19
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.700 | 6.700 | 6.700 | 0.000 | 6.700 | 1 |
| 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 |
|---|---|
| D | 100 % |
| B-Factor: | 35.130 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.320 | 877.500 |
| % Hydrophobic | % Polar |
|---|---|
| 62.31 | 37.69 |
| According to VolSite | |
| HET Code: | TCL |
|---|---|
| Formula: | C12H7Cl3O2 |
| Molecular weight: | 289.542 g/mol |
| DrugBank ID: | DB08604 |
| Buried Surface Area: | 72.06 % |
| 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: | 2 |
| X | Y | Z |
|---|---|---|
| 23.3968 | 20.329 | 55.8281 |
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 |
| CL15 | CD1 | PHE- 97 | 4 | 0 | Hydrophobic |
| CL15 | CB | MET- 98 | 4.42 | 0 | Hydrophobic |
| C12 | SD | MET- 103 | 3.87 | 0 | Hydrophobic |
| CL15 | CE | MET- 103 | 4.09 | 0 | Hydrophobic |
| CL14 | CZ | PHE- 149 | 3.62 | 0 | Hydrophobic |
| C1 | CB | PHE- 149 | 4.16 | 0 | Hydrophobic |
| C11 | CE | MET- 161 | 3.4 | 0 | Hydrophobic |
| C11 | CE | MET- 161 | 3.4 | 0 | Hydrophobic |
| CL14 | CB | PRO- 193 | 3.7 | 0 | Hydrophobic |
| C12 | CB | ALA- 198 | 3.83 | 0 | Hydrophobic |
| CL14 | CG | MET- 199 | 3.8 | 0 | Hydrophobic |
| C3 | CB | MET- 199 | 3.58 | 0 | Hydrophobic |
| CL16 | C3D | NAD- 307 | 3.46 | 0 | Hydrophobic |
| C5 | C2D | NAD- 307 | 4.03 | 0 | Hydrophobic |
| C8 | C2D | NAD- 307 | 4.18 | 0 | Hydrophobic |
| O17 | O2D | NAD- 307 | 2.88 | 168.25 | H-Bond (Protein Donor) |
