sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2007-01-28
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.220 | 6.220 | 6.220 | 0.000 | 6.220 | 1 |
| Name: | Phenylethanolamine N-methyltransferase |
|---|---|
| ID: | PNMT_HUMAN |
| AC: | P11086 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.1.1.28 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 67.118 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.177 | 300.375 |
| % Hydrophobic | % Polar |
|---|---|
| 73.03 | 26.97 |
| According to VolSite | |
| HET Code: | F21 |
|---|---|
| Formula: | C14H20FN2O2S2 |
| Molecular weight: | 331.449 g/mol |
| DrugBank ID: | DB07739 |
| Buried Surface Area: | 80.28 % |
| Polar Surface area: | 87.67 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 28.4166 | 44.7277 | 16.112 |
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 |
| C11 | CE1 | TYR- 35 | 4.43 | 0 | Hydrophobic |
| C4 | CE1 | TYR- 35 | 3.67 | 0 | Hydrophobic |
| C6 | CB | ASN- 39 | 3.96 | 0 | Hydrophobic |
| C5 | CB | ASN- 39 | 3.97 | 0 | Hydrophobic |
| S2 | CE2 | TYR- 40 | 3.33 | 0 | Hydrophobic |
| C15 | CD2 | TYR- 40 | 3.83 | 0 | Hydrophobic |
| C14 | CE2 | TYR- 40 | 3.86 | 0 | Hydrophobic |
| C12 | CE2 | TYR- 40 | 4.34 | 0 | Hydrophobic |
| C14 | CB | ARG- 44 | 4.28 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 53 | 4.08 | 0 | Hydrophobic |
| C13 | CB | ALA- 57 | 3.8 | 0 | Hydrophobic |
| C13 | CE1 | TYR- 85 | 4.03 | 0 | Hydrophobic |
| S2 | CE2 | TYR- 126 | 4.06 | 0 | Hydrophobic |
| C12 | CE1 | PHE- 182 | 3.7 | 0 | Hydrophobic |
| C11 | CB | PHE- 182 | 4.49 | 0 | Hydrophobic |
| C4 | CG | PHE- 182 | 3.89 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 182 | 3.72 | 0 | Aromatic Face/Face |
| F1 | CB | ALA- 186 | 3.89 | 0 | Hydrophobic |
| N2 | OE1 | GLU- 219 | 2.96 | 141.1 | H-Bond (Ligand Donor) |
| N2 | OE1 | GLU- 219 | 2.96 | 0 | Ionic (Ligand Cationic) |
| N2 | OE2 | GLU- 219 | 3.61 | 0 | Ionic (Ligand Cationic) |
| C11 | CG | TYR- 222 | 3.56 | 0 | Hydrophobic |
| F1 | CD2 | TYR- 222 | 3.22 | 0 | Hydrophobic |
| F1 | CG2 | VAL- 231 | 3.93 | 0 | Hydrophobic |
| C8 | CE | MET- 258 | 4.43 | 0 | Hydrophobic |
| N2 | OD2 | ASP- 267 | 3.46 | 0 | Ionic (Ligand Cationic) |
