sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.340 Å
X-ray
1993-08-09
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 14.516 |
|---|---|
| Number of residues: | 40 |
| Including | |
| Standard Amino Acids: | 39 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | MG |
| Ligandability | Volume (Å3) |
|---|---|
| 0.789 | 1424.250 |
| % Hydrophobic | % Polar |
|---|---|
| 36.26 | 63.74 |
| According to VolSite | |
| HET Code: | ADP |
|---|---|
| Formula: | C10H12N5O10P2 |
| Molecular weight: | 424.177 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 70.99 % |
| 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 |
|---|---|---|
| 20.4646 | 35.0898 | 16.4577 |
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 | 2.53 | 141.2 | H-Bond (Protein Donor) |
| O3B | OG1 | THR- 14 | 3.18 | 122.3 | H-Bond (Protein Donor) |
| O3B | N | THR- 14 | 2.85 | 155.2 | H-Bond (Protein Donor) |
| O3B | N | TYR- 15 | 2.69 | 160.63 | H-Bond (Protein Donor) |
| C5' | CD2 | TYR- 15 | 3.43 | 0 | Hydrophobic |
| C3' | CE2 | TYR- 15 | 3.97 | 0 | Hydrophobic |
| O1B | N | GLY- 202 | 2.77 | 152.4 | H-Bond (Protein Donor) |
| O2' | OE2 | GLU- 268 | 2.66 | 157.2 | H-Bond (Ligand Donor) |
| O3' | NZ | LYS- 271 | 3.4 | 125.27 | H-Bond (Protein Donor) |
| O2' | NZ | LYS- 271 | 2.88 | 157.31 | H-Bond (Protein Donor) |
| N1 | OG | SER- 275 | 2.95 | 159.38 | H-Bond (Protein Donor) |
| O1A | N | GLY- 339 | 3.39 | 161.64 | H-Bond (Protein Donor) |
| O5' | N | GLY- 339 | 3.41 | 138.13 | H-Bond (Protein Donor) |
| O2B | MG | MG- 487 | 2.27 | 0 | Metal Acceptor |
| O1A | MG | MG- 487 | 2.26 | 0 | Metal Acceptor |
