sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.970 Å
X-ray
2013-01-11
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.770 | 5.770 | 5.770 | 0.000 | 5.770 | 1 |
| Name: | Kelch-like ECH-associated protein 1 |
|---|---|
| ID: | KEAP1_HUMAN |
| AC: | Q14145 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 26.188 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.137 | 1076.625 |
| % Hydrophobic | % Polar |
|---|---|
| 35.42 | 64.58 |
| According to VolSite | |
| HET Code: | IQK |
|---|---|
| Formula: | C24H22N2O6S2 |
| Molecular weight: | 498.571 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.64 % |
| Polar Surface area: | 127.56 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -47.0659 | 4.21468 | -13.1316 |
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 |
| C15 | CD2 | TYR- 334 | 3.38 | 0 | Hydrophobic |
| C15 | CB | TYR- 334 | 4.23 | 0 | Hydrophobic |
| DuAr | CZ | ARG- 415 | 3.81 | 157.67 | Pi/Cation |
| C11 | CG | ARG- 415 | 3.78 | 0 | Hydrophobic |
| C7 | CD | ARG- 415 | 3.5 | 0 | Hydrophobic |
| C6 | CD | ARG- 415 | 3.72 | 0 | Hydrophobic |
| C1 | CZ | TYR- 525 | 4.03 | 0 | Hydrophobic |
| C5 | CB | TYR- 525 | 4.02 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 525 | 3.98 | 0 | Aromatic Face/Face |
| C4 | CB | SER- 555 | 4.33 | 0 | Hydrophobic |
| O5 | OG | SER- 555 | 3.33 | 121.61 | H-Bond (Protein Donor) |
| C12 | CB | ALA- 556 | 3.62 | 0 | Hydrophobic |
| C11 | CB | ALA- 556 | 3.7 | 0 | Hydrophobic |
| C18 | CE2 | TYR- 572 | 3.39 | 0 | Hydrophobic |
| C19 | CB | TYR- 572 | 4.35 | 0 | Hydrophobic |
| C18 | CZ | PHE- 577 | 4.31 | 0 | Hydrophobic |
| C20 | CB | SER- 602 | 4.29 | 0 | Hydrophobic |
