sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
1999-10-19
| Name: | Enoyl-[acyl-carrier-protein] reductase [NADH], chloroplastic |
|---|---|
| ID: | FABI_BRANA |
| AC: | P80030 |
| Organism: | Brassica napus |
| Reign: | Eukaryota |
| TaxID: | 3708 |
| EC Number: | 1.3.1.9 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 26.246 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.779 | 401.625 |
| % Hydrophobic | % Polar |
|---|---|
| 52.94 | 47.06 |
| According to VolSite | |
| HET Code: | TCL |
|---|---|
| Formula: | C12H7Cl3O2 |
| Molecular weight: | 289.542 g/mol |
| DrugBank ID: | DB08604 |
| Buried Surface Area: | 68.98 % |
| 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 |
|---|---|---|
| -1.71447 | 15.6016 | 42.358 |
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 |
| CL16 | CB | ALA- 138 | 3.94 | 0 | Hydrophobic |
| C9 | CB | ALA- 138 | 3.92 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 143 | 4.19 | 0 | Hydrophobic |
| CL15 | CG1 | VAL- 143 | 4.12 | 0 | Hydrophobic |
| C1 | CB | TYR- 188 | 4.22 | 0 | Hydrophobic |
| CL14 | CZ | TYR- 188 | 3.67 | 0 | Hydrophobic |
| C1 | CE1 | TYR- 198 | 3.34 | 0 | Hydrophobic |
| C12 | CG | MET- 202 | 4.18 | 0 | Hydrophobic |
| CL15 | SD | MET- 202 | 4.26 | 0 | Hydrophobic |
| CL14 | CB | PRO- 235 | 4.42 | 0 | Hydrophobic |
| CL14 | CE2 | PHE- 246 | 3.64 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 247 | 3.86 | 0 | Hydrophobic |
| CL14 | C4N | NAD- 501 | 3.97 | 0 | Hydrophobic |
| CL16 | C5B | NAD- 501 | 3.56 | 0 | Hydrophobic |
| C5 | C2D | NAD- 501 | 3.87 | 0 | Hydrophobic |
| C8 | C2D | NAD- 501 | 4.03 | 0 | Hydrophobic |
| O17 | O2D | NAD- 501 | 2.5 | 163.23 | H-Bond (Protein Donor) |
