sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2015-04-01
| Name: | Flavin-dependent tryptophan halogenase PrnA |
|---|---|
| ID: | PRNA_PSEFL |
| AC: | P95480 |
| Organism: | Pseudomonas fluorescens |
| Reign: | Bacteria |
| TaxID: | 294 |
| EC Number: | 1.14.19.9 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 34.196 |
|---|---|
| Number of residues: | 66 |
| Including | |
| Standard Amino Acids: | 60 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 5 |
| Cofactors: | |
| Metals: | CL |
| Ligandability | Volume (Å3) |
|---|---|
| 1.666 | 938.250 |
| % Hydrophobic | % Polar |
|---|---|
| 62.95 | 37.05 |
| According to VolSite | |
| HET Code: | FAD |
|---|---|
| Formula: | C27H31N9O15P2 |
| Molecular weight: | 783.534 g/mol |
| DrugBank ID: | DB03147 |
| Buried Surface Area: | 75.77 % |
| 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 |
|---|---|---|
| -32.1664 | -13.589 | -27.3821 |
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 |
| O3B | N | GLY- 13 | 2.88 | 148.22 | H-Bond (Protein Donor) |
| O4' | OG1 | THR- 15 | 2.9 | 151.38 | H-Bond (Protein Donor) |
| C4' | CB | THR- 15 | 3.7 | 0 | Hydrophobic |
| O1P | N | ALA- 16 | 3.29 | 159.48 | H-Bond (Protein Donor) |
| N3A | N | SER- 39 | 3.36 | 129.39 | H-Bond (Protein Donor) |
| C2B | CG2 | ILE- 42 | 3.91 | 0 | Hydrophobic |
| O2B | O | ILE- 42 | 2.66 | 147.46 | H-Bond (Ligand Donor) |
| C3B | CG | ARG- 44 | 4.07 | 0 | Hydrophobic |
| O2A | N | ILE- 45 | 2.67 | 164.02 | H-Bond (Protein Donor) |
| C3' | CG2 | ILE- 45 | 4.45 | 0 | Hydrophobic |
| C8M | CG2 | ILE- 45 | 3.9 | 0 | Hydrophobic |
| O4' | O | ILE- 45 | 3.32 | 164.65 | H-Bond (Ligand Donor) |
| C6 | CG2 | VAL- 47 | 3.73 | 0 | Hydrophobic |
| C2' | CG | GLU- 49 | 4.29 | 0 | Hydrophobic |
| N3 | O | ALA- 50 | 2.52 | 163.86 | H-Bond (Ligand Donor) |
| O4 | N | ALA- 50 | 3.13 | 174.1 | H-Bond (Protein Donor) |
| N6A | O | VAL- 187 | 3.01 | 171.98 | H-Bond (Ligand Donor) |
| N1A | N | VAL- 187 | 2.87 | 142.16 | H-Bond (Protein Donor) |
| C8M | CE | MET- 220 | 3.94 | 0 | Hydrophobic |
| C7M | CB | ALA- 245 | 4.47 | 0 | Hydrophobic |
| C7M | CH2 | TRP- 274 | 3.92 | 0 | Hydrophobic |
| C7M | CD1 | ILE- 317 | 3.7 | 0 | Hydrophobic |
| C8M | CG2 | ILE- 317 | 4.26 | 0 | Hydrophobic |
| C3' | CG | LEU- 337 | 4.23 | 0 | Hydrophobic |
| O2P | N | LEU- 337 | 3.05 | 164.75 | H-Bond (Protein Donor) |
| C8M | CE1 | PHE- 341 | 3.75 | 0 | Hydrophobic |
| C6 | CG | PRO- 344 | 3.83 | 0 | Hydrophobic |
| O2 | N | ILE- 350 | 3.02 | 156.17 | H-Bond (Protein Donor) |
| C4' | CD1 | ILE- 353 | 4.39 | 0 | Hydrophobic |
| O2P | O | HOH- 726 | 2.51 | 179.97 | H-Bond (Protein Donor) |
| O1P | O | HOH- 767 | 2.63 | 160.45 | H-Bond (Protein Donor) |
| O3B | O | HOH- 815 | 2.72 | 150.68 | H-Bond (Ligand Donor) |
| O2A | O | HOH- 847 | 2.81 | 151.35 | H-Bond (Protein Donor) |
