sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2006-10-02
| Name: | Renin |
|---|---|
| ID: | RENI_HUMAN |
| AC: | P00797 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.4.23.15 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 37.381 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.400 | 1285.875 |
| % Hydrophobic | % Polar |
|---|---|
| 46.98 | 53.02 |
| According to VolSite | |
| HET Code: | LIY |
|---|---|
| Formula: | C25H31N5O |
| Molecular weight: | 417.547 g/mol |
| DrugBank ID: | DB08099 |
| Buried Surface Area: | 64.19 % |
| Polar Surface area: | 90.29 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -11.9971 | 24.4584 | -36.273 |
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 |
| C17 | CG | GLN- 14 | 4.04 | 0 | Hydrophobic |
| C20 | CB | VAL- 31 | 3.97 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 31 | 4.33 | 0 | Hydrophobic |
| N4 | OD1 | ASP- 33 | 3.36 | 122.13 | H-Bond (Ligand Donor) |
| N4 | OD2 | ASP- 33 | 3.26 | 145.37 | H-Bond (Ligand Donor) |
| C6 | CE2 | TYR- 78 | 3.92 | 0 | Hydrophobic |
| C7 | CB | TYR- 78 | 3.92 | 0 | Hydrophobic |
| N3 | OG | SER- 79 | 3.04 | 141.65 | H-Bond (Ligand Donor) |
| N3 | OG1 | THR- 80 | 3.21 | 153.85 | H-Bond (Ligand Donor) |
| C25 | CB | THR- 80 | 3.95 | 0 | Hydrophobic |
| C25 | CB | PRO- 113 | 4.48 | 0 | Hydrophobic |
| C13 | CG | PRO- 113 | 3.76 | 0 | Hydrophobic |
| C13 | CE2 | PHE- 114 | 4.24 | 0 | Hydrophobic |
| C22 | CB | LEU- 116 | 4.14 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 116 | 3.95 | 0 | Hydrophobic |
| C14 | CB | ALA- 117 | 3.98 | 0 | Hydrophobic |
| C15 | CE1 | PHE- 119 | 4.19 | 0 | Hydrophobic |
| C20 | CZ | PHE- 119 | 4.1 | 0 | Hydrophobic |
| C14 | CZ | PHE- 119 | 3.7 | 0 | Hydrophobic |
| C17 | CE1 | PHE- 119 | 3.74 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 122 | 3.54 | 0 | Hydrophobic |
| N4 | OD1 | ASP- 221 | 3.03 | 130.19 | H-Bond (Ligand Donor) |
