sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.810 Å
X-ray
2004-12-21
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.550 | 6.550 | 6.550 | 0.000 | 6.550 | 1 |
| Name: | Heat shock protein HSP 90-alpha |
|---|---|
| ID: | HS90A_HUMAN |
| AC: | P07900 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 27.305 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.469 | 614.250 |
| % Hydrophobic | % Polar |
|---|---|
| 39.56 | 60.44 |
| According to VolSite | |
| HET Code: | 43P |
|---|---|
| Formula: | C14H14N4O2 |
| Molecular weight: | 270.287 g/mol |
| DrugBank ID: | DB03749 |
| Buried Surface Area: | 69.12 % |
| Polar Surface area: | 97.82 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 35.556 | 33.1486 | -3.6114 |
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 |
| CAL | CB | ASN- 51 | 3.54 | 0 | Hydrophobic |
| CAF | CB | ALA- 55 | 4.03 | 0 | Hydrophobic |
| OAQ | OD1 | ASP- 93 | 3.36 | 122.08 | H-Bond (Ligand Donor) |
| OAQ | OD2 | ASP- 93 | 2.66 | 157.01 | H-Bond (Ligand Donor) |
| CAT | CE | MET- 98 | 4.38 | 0 | Hydrophobic |
| CAG | CE | MET- 98 | 3.86 | 0 | Hydrophobic |
| CAT | CD2 | LEU- 107 | 3.84 | 0 | Hydrophobic |
| CAT | CD1 | PHE- 138 | 3.44 | 0 | Hydrophobic |
| CAT | CG2 | VAL- 150 | 3.87 | 0 | Hydrophobic |
| CAF | CB | THR- 184 | 3.78 | 0 | Hydrophobic |
| CAJ | CG2 | THR- 184 | 3.88 | 0 | Hydrophobic |
| NAE | OG1 | THR- 184 | 3.07 | 172.33 | H-Bond (Ligand Donor) |
| CAL | CG2 | VAL- 186 | 4.1 | 0 | Hydrophobic |
| CAT | CG2 | VAL- 186 | 3.99 | 0 | Hydrophobic |
