sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.750 Å
X-ray
2003-09-09
| Name: | Major urinary protein 1 |
|---|---|
| ID: | MUP1_MOUSE |
| AC: | P11588 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 21.648 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.969 | 273.375 |
| % Hydrophobic | % Polar |
|---|---|
| 86.42 | 13.58 |
| According to VolSite | |
| HET Code: | IPZ |
|---|---|
| Formula: | C8H12N2O |
| Molecular weight: | 152.194 g/mol |
| DrugBank ID: | DB01760 |
| Buried Surface Area: | 67.53 % |
| Polar Surface area: | 35.01 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 50.3595 | 23.6111 | 41.0072 |
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 |
| C11 | CE2 | PHE- 38 | 4.41 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 40 | 4.25 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 42 | 4.49 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 54 | 4.31 | 0 | Hydrophobic |
| C9 | CZ | PHE- 56 | 3.82 | 0 | Hydrophobic |
| C11 | SD | MET- 69 | 3.73 | 0 | Hydrophobic |
| C11 | CD2 | TYR- 84 | 4.16 | 0 | Hydrophobic |
| C10 | CG | PHE- 90 | 4.23 | 0 | Hydrophobic |
| C10 | CB | ALA- 103 | 4.01 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 105 | 4.15 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 105 | 4.02 | 0 | Hydrophobic |
| C9 | CZ | TYR- 120 | 3.79 | 0 | Hydrophobic |
| N1 | OH | TYR- 120 | 2.69 | 130 | H-Bond (Protein Donor) |
