sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.550 Å
X-ray
2013-11-13
| Name: | Steroid 17-alpha-hydroxylase/17,20 lyase |
|---|---|
| ID: | CP17A_HUMAN |
| AC: | P05093 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| D | 100 % |
| B-Factor: | 42.999 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.646 | 1073.250 |
| % Hydrophobic | % Polar |
|---|---|
| 62.58 | 37.42 |
| According to VolSite | |
| HET Code: | 3QZ |
|---|---|
| Formula: | C21H30O3 |
| Molecular weight: | 330.461 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 75.18 % |
| Polar Surface area: | 54.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -2.819 | 174.84 | 190.672 |
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 |
| CAB | CD2 | LEU- 105 | 3.87 | 0 | Hydrophobic |
| CAH | CD2 | LEU- 105 | 4.37 | 0 | Hydrophobic |
| CAL | CB | ALA- 113 | 3.49 | 0 | Hydrophobic |
| CAC | CZ | PHE- 114 | 4.02 | 0 | Hydrophobic |
| CAJ | CE2 | PHE- 114 | 3.98 | 0 | Hydrophobic |
| CAL | CZ | PHE- 114 | 4.45 | 0 | Hydrophobic |
| CAS | CZ | PHE- 114 | 4.29 | 0 | Hydrophobic |
| CAI | CG2 | ILE- 205 | 3.9 | 0 | Hydrophobic |
| CAI | CG1 | ILE- 206 | 3.58 | 0 | Hydrophobic |
| CAM | CD1 | ILE- 206 | 3.91 | 0 | Hydrophobic |
| CAB | CD2 | LEU- 209 | 4.4 | 0 | Hydrophobic |
| CAJ | CB | ASP- 298 | 4.47 | 0 | Hydrophobic |
| CAU | CB | ALA- 302 | 3.86 | 0 | Hydrophobic |
| CAM | CG | GLU- 305 | 3.99 | 0 | Hydrophobic |
| CAA | CG2 | THR- 306 | 3.59 | 0 | Hydrophobic |
| CAN | CG2 | THR- 306 | 4.03 | 0 | Hydrophobic |
| CAA | CG1 | VAL- 366 | 3.67 | 0 | Hydrophobic |
| CAO | CD1 | ILE- 371 | 3.78 | 0 | Hydrophobic |
| CAB | CG1 | VAL- 482 | 4.17 | 0 | Hydrophobic |
| CAC | CG2 | VAL- 482 | 3.31 | 0 | Hydrophobic |
| CAK | CG2 | VAL- 483 | 3.74 | 0 | Hydrophobic |
| OAE | O | HOH- 729 | 3.16 | 179.97 | H-Bond (Protein Donor) |
