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
2007-08-10
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.960 | 6.960 | 6.960 | 0.000 | 6.960 | 1 |
| Name: | Heat shock cognate 71 kDa protein |
|---|---|
| ID: | HSP7C_BOVIN |
| AC: | P19120 |
| Organism: | Bos taurus |
| Reign: | Eukaryota |
| TaxID: | 9913 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 10.455 |
|---|---|
| Number of residues: | 45 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 3 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | MG NA NA |
| Ligandability | Volume (Å3) |
|---|---|
| 0.740 | 1258.875 |
| % Hydrophobic | % Polar |
|---|---|
| 33.51 | 66.49 |
| According to VolSite | |
| HET Code: | ADP |
|---|---|
| Formula: | C10H12N5O10P2 |
| Molecular weight: | 424.177 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 74.2 % |
| Polar Surface area: | 260.7 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 14 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 3 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -10.8382 | -10.4708 | 32.777 |
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 |
| O1B | OG1 | THR- 14 | 2.79 | 173.54 | H-Bond (Protein Donor) |
| O1B | N | THR- 14 | 2.76 | 153.99 | H-Bond (Protein Donor) |
| O1B | N | TYR- 15 | 2.84 | 159.81 | H-Bond (Protein Donor) |
| C5' | CD1 | TYR- 15 | 3.77 | 0 | Hydrophobic |
| C3' | CE1 | TYR- 15 | 4.38 | 0 | Hydrophobic |
| O2B | N | GLY- 202 | 2.91 | 157.87 | H-Bond (Protein Donor) |
| O2' | OE2 | GLU- 268 | 2.86 | 158.79 | H-Bond (Ligand Donor) |
| O3' | NZ | LYS- 271 | 3.25 | 120.08 | H-Bond (Protein Donor) |
| O2' | NZ | LYS- 271 | 2.85 | 148.9 | H-Bond (Protein Donor) |
| N1 | OG | SER- 275 | 2.71 | 167.6 | H-Bond (Protein Donor) |
| O1A | N | GLY- 339 | 3.04 | 152.58 | H-Bond (Protein Donor) |
| O5' | N | GLY- 339 | 3.34 | 142.98 | H-Bond (Protein Donor) |
| O3B | MG | MG- 687 | 2.09 | 0 | Metal Acceptor |
| N3 | O | HOH- 752 | 3.07 | 179.98 | H-Bond (Protein Donor) |
