sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
2007-07-13
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.000 | 7.000 | 7.000 | 0.000 | 7.000 | 1 |
| Name: | Amine oxidase [flavin-containing] B |
|---|---|
| ID: | AOFB_HUMAN |
| AC: | P27338 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.4.3.4 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 9.439 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 3 |
| Cofactors: | FAD |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.247 | 293.625 |
| % Hydrophobic | % Polar |
|---|---|
| 63.22 | 36.78 |
| According to VolSite | |
| HET Code: | C18 |
|---|---|
| Formula: | C18H17ClNO3 |
| Molecular weight: | 330.785 g/mol |
| DrugBank ID: | DB07513 |
| Buried Surface Area: | 76.34 % |
| Polar Surface area: | 52.14 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 15.496 | 128.439 | 24.0839 |
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 |
| C4B | CG | PRO- 104 | 4.36 | 0 | Hydrophobic |
| CL3 | CH2 | TRP- 119 | 3.9 | 0 | Hydrophobic |
| CL3 | CD1 | LEU- 164 | 3.52 | 0 | Hydrophobic |
| CL3 | CD2 | LEU- 167 | 3.92 | 0 | Hydrophobic |
| CL3 | CB | PHE- 168 | 3.66 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 171 | 3.41 | 0 | Hydrophobic |
| C6 | CG | LEU- 171 | 4.01 | 0 | Hydrophobic |
| C7B | CD2 | LEU- 171 | 3.61 | 0 | Hydrophobic |
| N4C | O | CYS- 172 | 3.36 | 145.49 | H-Bond (Ligand Donor) |
| C4N | SG | CYS- 172 | 3.51 | 0 | Hydrophobic |
| C6 | SG | CYS- 172 | 3.77 | 0 | Hydrophobic |
| C4N | CE2 | TYR- 188 | 4.47 | 0 | Hydrophobic |
| C4N | CD1 | ILE- 198 | 3.27 | 0 | Hydrophobic |
| C2B | CG2 | ILE- 199 | 4.27 | 0 | Hydrophobic |
| C6 | CG2 | ILE- 199 | 4.04 | 0 | Hydrophobic |
| C1B | CB | ILE- 199 | 3.82 | 0 | Hydrophobic |
| C5B | CD1 | ILE- 199 | 3.79 | 0 | Hydrophobic |
| C5B | CD1 | ILE- 316 | 3.79 | 0 | Hydrophobic |
| C7B | CE1 | TYR- 326 | 3.54 | 0 | Hydrophobic |
| C4C | CE2 | TYR- 398 | 3.71 | 0 | Hydrophobic |
| C4C | CZ | TYR- 435 | 3.99 | 0 | Hydrophobic |
| C4N | CZ | TYR- 435 | 3.83 | 0 | Hydrophobic |
