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
2005-08-14
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.720 | 7.720 | 7.720 | 0.000 | 7.720 | 1 |
| Name: | Histamine N-methyltransferase |
|---|---|
| ID: | HNMT_HUMAN |
| AC: | P50135 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.1.1.8 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 36.587 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.231 | 1242.000 |
| % Hydrophobic | % Polar |
|---|---|
| 53.53 | 46.47 |
| According to VolSite | |
| HET Code: | CQA |
|---|---|
| Formula: | C20H23ClN3O |
| Molecular weight: | 356.869 g/mol |
| DrugBank ID: | DB00613 |
| Buried Surface Area: | 65.19 % |
| Polar Surface area: | 49.59 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 52.4429 | -8.752 | 31.7068 |
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 |
| C6 | CB | PHE- 19 | 3.81 | 0 | Hydrophobic |
| C11 | CE1 | PHE- 19 | 3.46 | 0 | Hydrophobic |
| C4 | CB | PHE- 19 | 4.05 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 19 | 3.86 | 0 | Aromatic Face/Face |
| CL | CG | GLN- 94 | 4.22 | 0 | Hydrophobic |
| C12 | CG | GLN- 143 | 4.04 | 0 | Hydrophobic |
| C11 | CB | GLN- 143 | 4.08 | 0 | Hydrophobic |
| C18 | CZ | TYR- 146 | 4.47 | 0 | Hydrophobic |
| C20 | CG | TYR- 146 | 4.25 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 173 | 3.4 | 0 | Hydrophobic |
| C18 | CD2 | TRP- 179 | 3.25 | 0 | Hydrophobic |
| C18 | CZ2 | TRP- 183 | 3.3 | 0 | Hydrophobic |
| C20 | CZ2 | TRP- 183 | 4.48 | 0 | Hydrophobic |
| C20 | SG | CYS- 196 | 3.32 | 0 | Hydrophobic |
| C20 | CG | GLU- 246 | 4.45 | 0 | Hydrophobic |
