sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2006-12-19
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.200 | 7.270 | 7.200 | 0.100 | 7.410 | 3 |
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 48.934 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.076 | 249.750 |
| % Hydrophobic | % Polar |
|---|---|
| 68.92 | 31.08 |
| According to VolSite | |
| HET Code: | F83 |
|---|---|
| Formula: | C16H18ClN2O3S |
| Molecular weight: | 353.844 g/mol |
| DrugBank ID: | DB07747 |
| Buried Surface Area: | 82.25 % |
| Polar Surface area: | 91.39 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 25.7847 | 59.1351 | -24.586 |
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 |
| C10 | CE1 | TYR- 535 | 3.78 | 0 | Hydrophobic |
| N2 | O | ASN- 539 | 2.99 | 162.01 | H-Bond (Ligand Donor) |
| C8 | CB | ASN- 539 | 3.48 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 553 | 4.13 | 0 | Hydrophobic |
| CL1 | CB | ALA- 557 | 4 | 0 | Hydrophobic |
| C13 | CB | ALA- 557 | 4.02 | 0 | Hydrophobic |
| CL1 | CG | LEU- 558 | 3.52 | 0 | Hydrophobic |
| CL1 | CD1 | TYR- 585 | 3.69 | 0 | Hydrophobic |
| CL1 | CE2 | TYR- 626 | 3.76 | 0 | Hydrophobic |
| C10 | CG | PHE- 682 | 3.96 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 682 | 3.78 | 0 | Aromatic Face/Face |
| C1 | CB | ALA- 686 | 4.29 | 0 | Hydrophobic |
| N1 | OE2 | GLU- 719 | 3.43 | 160.92 | H-Bond (Ligand Donor) |
| N1 | OE1 | GLU- 719 | 3.05 | 143.56 | H-Bond (Ligand Donor) |
| N1 | OE2 | GLU- 719 | 3.43 | 0 | Ionic (Ligand Cationic) |
| N1 | OE1 | GLU- 719 | 3.05 | 0 | Ionic (Ligand Cationic) |
| C1 | CD2 | TYR- 722 | 3.56 | 0 | Hydrophobic |
| N1 | OD1 | ASP- 767 | 3.52 | 0 | Ionic (Ligand Cationic) |
| N1 | O | HOH- 3038 | 2.78 | 154.95 | H-Bond (Ligand Donor) |
