sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2010-05-26
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 4.590 | 4.590 | 4.590 | 0.000 | 4.590 | 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 |
|---|---|
| A | 100 % |
| B-Factor: | 20.118 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.120 | 266.625 |
| % Hydrophobic | % Polar |
|---|---|
| 65.82 | 34.18 |
| According to VolSite | |
| HET Code: | XCG |
|---|---|
| Formula: | C11H8N2O |
| Molecular weight: | 184.194 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 76.1 % |
| Polar Surface area: | 41.82 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 50.112 | 159.685 | 31.0721 |
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 |
| CAF | CD2 | LEU- 88 | 3.82 | 0 | Hydrophobic |
| NAH | O | PRO- 102 | 2.85 | 164.92 | H-Bond (Ligand Donor) |
| CAA | CD1 | LEU- 164 | 3.58 | 0 | Hydrophobic |
| CAB | CB | LEU- 167 | 4.12 | 0 | Hydrophobic |
| CAD | CD2 | LEU- 167 | 4.2 | 0 | Hydrophobic |
| CAA | CB | PHE- 168 | 3.77 | 0 | Hydrophobic |
| CAD | CD2 | LEU- 171 | 3.97 | 0 | Hydrophobic |
| CAM | CB | ALA- 199 | 4.44 | 0 | Hydrophobic |
| CAM | CD1 | ILE- 316 | 3.97 | 0 | Hydrophobic |
| CAD | CG2 | ILE- 316 | 4.09 | 0 | Hydrophobic |
| NAI | OH | TYR- 326 | 2.81 | 153.44 | H-Bond (Protein Donor) |
