sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2008-06-18
| Name: | Streptogramin A acetyltransferase |
|---|---|
| ID: | VATD_ENTFC |
| AC: | P50870 |
| Organism: | Enterococcus faecium |
| Reign: | Bacteria |
| TaxID: | 1352 |
| EC Number: | 2.3.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| D | 42 % |
| E | 58 % |
| B-Factor: | 16.756 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.480 | 1255.500 |
| % Hydrophobic | % Polar |
|---|---|
| 56.72 | 43.28 |
| According to VolSite | |
| HET Code: | B2M |
|---|---|
| Formula: | C18H12BrCl2N3O2 |
| Molecular weight: | 453.117 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 49.88 % |
| Polar Surface area: | 74.58 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 31.4715 | 115.538 | 50.6033 |
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 |
| CAA | CE | MET- 84 | 3.8 | 0 | Hydrophobic |
| CAK | CE | MET- 84 | 4.42 | 0 | Hydrophobic |
| CAI | SD | MET- 84 | 4.07 | 0 | Hydrophobic |
| CAA | CG | LYS- 111 | 3.75 | 0 | Hydrophobic |
| CLAE | CE | MET- 129 | 3.75 | 0 | Hydrophobic |
| CAH | CG2 | ILE- 139 | 3.56 | 0 | Hydrophobic |
| BRAF | CB | ALA- 141 | 3.49 | 0 | Hydrophobic |
| CAJ | CB | ALA- 141 | 3.58 | 0 | Hydrophobic |
| CAV | CB | VAL- 147 | 4.06 | 0 | Hydrophobic |
| CAL | CG2 | VAL- 147 | 4.16 | 0 | Hydrophobic |
| CAU | CG1 | VAL- 147 | 3.44 | 0 | Hydrophobic |
| CAT | CD2 | LEU- 155 | 3.39 | 0 | Hydrophobic |
| CLAD | CB | PRO- 160 | 3.84 | 0 | Hydrophobic |
| BRAF | CD1 | ILE- 164 | 4.44 | 0 | Hydrophobic |
| CAL | CD1 | ILE- 164 | 3.23 | 0 | Hydrophobic |
| OAB | NZ | LYS- 165 | 3.06 | 147.66 | H-Bond (Protein Donor) |
