sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2007-05-22
| 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 |
|---|---|
| C | 100 % |
| B-Factor: | 15.000 |
|---|---|
| Number of residues: | 46 |
| Including | |
| Standard Amino Acids: | 44 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.298 | 1056.375 |
| % Hydrophobic | % Polar |
|---|---|
| 41.53 | 58.47 |
| According to VolSite | |
| HET Code: | C47 |
|---|---|
| Formula: | C27H44N3O5 |
| Molecular weight: | 490.655 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.26 % |
| Polar Surface area: | 123.58 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 13 |
| X | Y | Z |
|---|---|---|
| 8.89917 | 47.3199 | 70.1015 |
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 |
| C6 | CG | GLN- 13 | 3.42 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 30 | 4.15 | 0 | Hydrophobic |
| C5 | CG2 | VAL- 30 | 4.11 | 0 | Hydrophobic |
| N23 | OD1 | ASP- 32 | 3.55 | 0 | Ionic (Ligand Cationic) |
| O25 | OD2 | ASP- 32 | 2.79 | 175.36 | H-Bond (Ligand Donor) |
| C34 | CB | SER- 35 | 3.36 | 0 | Hydrophobic |
| C20 | CB | TYR- 75 | 3.21 | 0 | Hydrophobic |
| C24 | CD1 | TYR- 75 | 3.64 | 0 | Hydrophobic |
| C21 | CD1 | TYR- 75 | 3.89 | 0 | Hydrophobic |
| C33 | CE1 | TYR- 75 | 3.37 | 0 | Hydrophobic |
| C26 | CB | SER- 76 | 3.6 | 0 | Hydrophobic |
| C11 | CG | PRO- 111 | 4.08 | 0 | Hydrophobic |
| C10 | CB | PRO- 111 | 3.45 | 0 | Hydrophobic |
| C9 | CB | LEU- 114 | 4.48 | 0 | Hydrophobic |
| C9 | CB | ALA- 115 | 3.79 | 0 | Hydrophobic |
| C5 | CE2 | PHE- 117 | 3.62 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 120 | 4.06 | 0 | Hydrophobic |
| C28 | CD2 | LEU- 213 | 4.11 | 0 | Hydrophobic |
| N23 | OD2 | ASP- 215 | 3.23 | 140.76 | H-Bond (Ligand Donor) |
| N23 | OD2 | ASP- 215 | 3.23 | 0 | Ionic (Ligand Cationic) |
| N23 | OD1 | ASP- 215 | 3.48 | 0 | Ionic (Ligand Cationic) |
| N23 | O | GLY- 217 | 3.25 | 159.21 | H-Bond (Ligand Donor) |
| C1 | CB | SER- 219 | 4.39 | 0 | Hydrophobic |
| C28 | CG1 | ILE- 291 | 4.01 | 0 | Hydrophobic |
