sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2007-01-24
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.680 | 6.680 | 6.680 | 0.000 | 6.680 | 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: | 59.250 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.782 | 249.750 |
| % Hydrophobic | % Polar |
|---|---|
| 63.51 | 36.49 |
| According to VolSite | |
| HET Code: | TMJ |
|---|---|
| Formula: | C15H16ClN2O2S |
| Molecular weight: | 323.818 g/mol |
| DrugBank ID: | DB08631 |
| Buried Surface Area: | 80.61 % |
| Polar Surface area: | 71.16 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 27.3832 | 44.7942 | 14.8514 |
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 |
| C1 | CE1 | TYR- 35 | 3.92 | 0 | Hydrophobic |
| N2 | O | ASN- 39 | 3.1 | 151.06 | H-Bond (Ligand Donor) |
| C7 | CB | ASN- 39 | 3.99 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 53 | 4.47 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 53 | 3.96 | 0 | Hydrophobic |
| C13 | CG | LYS- 57 | 3.81 | 0 | Hydrophobic |
| CL1 | CB | LYS- 57 | 3.72 | 0 | Hydrophobic |
| CL1 | CG | LEU- 58 | 3.87 | 0 | Hydrophobic |
| CL1 | CD1 | TYR- 85 | 3.79 | 0 | Hydrophobic |
| CL1 | CE2 | TYR- 126 | 3.77 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 182 | 3.76 | 0 | Aromatic Face/Face |
| DuAr | DuAr | PHE- 182 | 3.76 | 0 | Aromatic Face/Face |
| C1 | CB | PHE- 182 | 3.73 | 0 | Hydrophobic |
| N1 | OE1 | GLU- 219 | 2.64 | 150.3 | H-Bond (Ligand Donor) |
| N1 | OE1 | GLU- 219 | 2.64 | 0 | Ionic (Ligand Cationic) |
| N1 | OE2 | GLU- 219 | 3.64 | 0 | Ionic (Ligand Cationic) |
| N1 | OD2 | ASP- 267 | 3.75 | 0 | Ionic (Ligand Cationic) |
| N1 | O | HOH- 3060 | 2.74 | 141.91 | H-Bond (Ligand Donor) |
