sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.990 Å
X-ray
2013-08-19
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.700 | 8.700 | 8.700 | 0.000 | 8.700 | 1 |
| Name: | Angiotensin-converting enzyme |
|---|---|
| ID: | ACE_HUMAN |
| AC: | P12821 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.2.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 16.312 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.303 | 2318.625 |
| % Hydrophobic | % Polar |
|---|---|
| 43.96 | 56.04 |
| According to VolSite | |
| HET Code: | X8Z |
|---|---|
| Formula: | C9H14NO3S |
| Molecular weight: | 216.277 g/mol |
| DrugBank ID: | DB01197 |
| Buried Surface Area: | 60.52 % |
| Polar Surface area: | 99.24 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -13.1528 | 8.15236 | -23.057 |
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 |
| O3 | NE2 | GLN- 281 | 3.15 | 161.96 | H-Bond (Protein Donor) |
| O1 | NE2 | HIS- 353 | 2.65 | 134.31 | H-Bond (Protein Donor) |
| C3 | CB | ALA- 354 | 4.05 | 0 | Hydrophobic |
| C7 | CZ | PHE- 457 | 3.53 | 0 | Hydrophobic |
| O3 | NZ | LYS- 511 | 2.86 | 166.73 | H-Bond (Protein Donor) |
| O3 | NZ | LYS- 511 | 2.86 | 0 | Ionic (Protein Cationic) |
| O1 | NE2 | HIS- 513 | 2.7 | 136.61 | H-Bond (Protein Donor) |
| O3 | OH | TYR- 520 | 2.66 | 154.33 | H-Bond (Protein Donor) |
| C7 | CZ | TYR- 520 | 4.33 | 0 | Hydrophobic |
| C2 | CE1 | TYR- 523 | 4.18 | 0 | Hydrophobic |
| C1 | CZ | TYR- 523 | 4.32 | 0 | Hydrophobic |
| C7 | CD1 | TYR- 523 | 3.8 | 0 | Hydrophobic |
