sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2007-06-12
| Name: | Cholesterol 24-hydroxylase |
|---|---|
| ID: | CP46A_HUMAN |
| AC: | Q9Y6A2 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 38.795 |
|---|---|
| Number of residues: | 42 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.726 | 1110.375 |
| % Hydrophobic | % Polar |
|---|---|
| 61.70 | 38.30 |
| According to VolSite | |
| HET Code: | C3S |
|---|---|
| Formula: | C27H45O4S |
| Molecular weight: | 465.709 g/mol |
| DrugBank ID: | DB01990 |
| Buried Surface Area: | 70.28 % |
| Polar Surface area: | 74.81 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 26.2306 | 0.60475 | 18.1601 |
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 |
| C44 | CE2 | PHE- 80 | 3.67 | 0 | Hydrophobic |
| C9 | CD2 | PHE- 80 | 3.88 | 0 | Hydrophobic |
| O2 | N | HIS- 81 | 3.14 | 162.14 | H-Bond (Protein Donor) |
| C9 | CE | MET- 108 | 3.89 | 0 | Hydrophobic |
| C32 | CE2 | TYR- 109 | 3.66 | 0 | Hydrophobic |
| O4 | CZ | ARG- 110 | 3.35 | 0 | Ionic (Protein Cationic) |
| C7 | CB | ALA- 111 | 4.12 | 0 | Hydrophobic |
| C69 | CD1 | LEU- 112 | 4.41 | 0 | Hydrophobic |
| C30 | CD1 | LEU- 112 | 4.25 | 0 | Hydrophobic |
| C35 | CD1 | LEU- 112 | 4.29 | 0 | Hydrophobic |
| C69 | CE1 | PHE- 121 | 3.82 | 0 | Hydrophobic |
| C69 | CG1 | VAL- 126 | 3.7 | 0 | Hydrophobic |
| C23 | CG2 | ILE- 222 | 4.15 | 0 | Hydrophobic |
| C1 | CG2 | ILE- 222 | 4.05 | 0 | Hydrophobic |
| C4 | CB | ARG- 226 | 4.19 | 0 | Hydrophobic |
| O3 | N | ASN- 227 | 3.32 | 155.47 | H-Bond (Protein Donor) |
| O3 | ND2 | ASN- 227 | 2.58 | 125.07 | H-Bond (Protein Donor) |
| C65 | CG2 | ILE- 301 | 4.49 | 0 | Hydrophobic |
| C63 | CB | ALA- 302 | 3.89 | 0 | Hydrophobic |
| C65 | CG2 | THR- 306 | 4.02 | 0 | Hydrophobic |
| C54 | CB | ALA- 367 | 3.86 | 0 | Hydrophobic |
| C40 | CZ2 | TRP- 368 | 3.72 | 0 | Hydrophobic |
| C23 | CZ2 | TRP- 368 | 4.01 | 0 | Hydrophobic |
| C44 | CZ2 | TRP- 368 | 3.72 | 0 | Hydrophobic |
| C15 | CE2 | PHE- 371 | 3.83 | 0 | Hydrophobic |
| C26 | CB | ALA- 474 | 4.31 | 0 | Hydrophobic |
| C65 | CG2 | THR- 475 | 4.39 | 0 | Hydrophobic |
| C50 | CG2 | THR- 475 | 3.86 | 0 | Hydrophobic |
