sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.750 Å
X-ray
2010-11-18
| Name: | FAD:protein FMN transferase |
|---|---|
| ID: | APBE_SALTY |
| AC: | P41780 |
| Organism: | Salmonella typhimurium |
| Reign: | Bacteria |
| TaxID: | 99287 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 2 % |
| D | 98 % |
| B-Factor: | 35.065 |
|---|---|
| Number of residues: | 47 |
| Including | |
| Standard Amino Acids: | 44 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.879 | 725.625 |
| % Hydrophobic | % Polar |
|---|---|
| 35.81 | 64.19 |
| According to VolSite | |
| HET Code: | FAD |
|---|---|
| Formula: | C27H31N9O15P2 |
| Molecular weight: | 783.534 g/mol |
| DrugBank ID: | DB03147 |
| Buried Surface Area: | 57.46 % |
| Polar Surface area: | 381.7 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 22 |
| H-Bond Donors: | 7 |
| Rings: | 6 |
| Aromatic rings: | 3 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 13 |
| X | Y | Z |
|---|---|---|
| -4.67394 | 116.998 | 51.2372 |
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 |
| N3A | O | HOH- 8 | 3.19 | 179.95 | H-Bond (Protein Donor) |
| C7M | SD | MET- 41 | 3.76 | 0 | Hydrophobic |
| C8M | SD | MET- 41 | 4.4 | 0 | Hydrophobic |
| C6 | CB | MET- 41 | 3.58 | 0 | Hydrophobic |
| C7M | CB | LEU- 75 | 3.9 | 0 | Hydrophobic |
| C6 | CB | SER- 76 | 3.82 | 0 | Hydrophobic |
| C1' | CE2 | TYR- 78 | 4.38 | 0 | Hydrophobic |
| N6A | O | ALA- 119 | 3.17 | 167.6 | H-Bond (Ligand Donor) |
| N1A | N | ASP- 121 | 3.06 | 148.14 | H-Bond (Protein Donor) |
| C2B | CG2 | VAL- 128 | 3.84 | 0 | Hydrophobic |
| O2B | OD1 | ASP- 181 | 2.69 | 156.07 | H-Bond (Ligand Donor) |
| C8M | CB | SER- 183 | 4.21 | 0 | Hydrophobic |
| C9 | CB | SER- 183 | 4.2 | 0 | Hydrophobic |
| C1B | CB | THR- 184 | 4.47 | 0 | Hydrophobic |
| C3B | CB | HIS- 270 | 4.49 | 0 | Hydrophobic |
| C5B | CG2 | VAL- 271 | 4.22 | 0 | Hydrophobic |
| N7A | N | ILE- 272 | 2.98 | 166.9 | H-Bond (Protein Donor) |
| N6A | O | ILE- 272 | 2.77 | 135.88 | H-Bond (Ligand Donor) |
| N5 | O | HOH- 396 | 3.06 | 179.96 | H-Bond (Protein Donor) |
