sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2015-03-27
| Name: | Heat shock protein 75 kDa, mitochondrial |
|---|---|
| ID: | TRAP1_HUMAN |
| AC: | Q12931 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 64.895 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.207 | 445.500 |
| % Hydrophobic | % Polar |
|---|---|
| 56.06 | 43.94 |
| According to VolSite | |
| HET Code: | H71 |
|---|---|
| Formula: | C18H22IN6O2S |
| Molecular weight: | 513.376 g/mol |
| DrugBank ID: | DB12638 |
| Buried Surface Area: | 60.67 % |
| Polar Surface area: | 129.99 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 6.18104 | 6.37261 | 23.8056 |
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 |
| N6 | OD2 | ASP- 158 | 2.95 | 147.51 | H-Bond (Ligand Donor) |
| C96 | CG2 | ILE- 161 | 4.11 | 0 | Hydrophobic |
| C91 | SD | MET- 163 | 3.95 | 0 | Hydrophobic |
| C6' | SD | MET- 163 | 4.03 | 0 | Hydrophobic |
| C97 | CG | GLU- 167 | 3.67 | 0 | Hydrophobic |
| C'2 | CD2 | LEU- 168 | 4.13 | 0 | Hydrophobic |
| I | CB | ASN- 171 | 4.2 | 0 | Hydrophobic |
| C92 | CA | GLY- 202 | 4.36 | 0 | Hydrophobic |
| S | CA | GLY- 202 | 3.98 | 0 | Hydrophobic |
| I | CA | GLY- 202 | 4.05 | 0 | Hydrophobic |
| C'2 | CZ | PHE- 205 | 3.55 | 0 | Hydrophobic |
| S | CB | PHE- 205 | 3.5 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 205 | 3.87 | 0 | Aromatic Face/Face |
| I | CE1 | TYR- 206 | 4.4 | 0 | Hydrophobic |
| C'2 | CG2 | VAL- 217 | 4.11 | 0 | Hydrophobic |
| C'2 | CD2 | TRP- 231 | 3.27 | 0 | Hydrophobic |
| N1 | OG1 | THR- 251 | 3.39 | 126.57 | H-Bond (Protein Donor) |
