sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.900 Å
X-ray
2010-09-03
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 72.726 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.406 | 1154.250 |
| % Hydrophobic | % Polar |
|---|---|
| 45.03 | 54.97 |
| According to VolSite | |
| HET Code: | S52 |
|---|---|
| Formula: | C25H24N3O2 |
| Molecular weight: | 398.477 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.73 % |
| Polar Surface area: | 51.08 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -32.4058 | -54.9983 | -19.7407 |
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 |
| C2 | CG | GLN- 13 | 3.53 | 0 | Hydrophobic |
| C32 | CG1 | VAL- 30 | 4.16 | 0 | Hydrophobic |
| N44 | OD1 | ASP- 32 | 2.94 | 130.05 | H-Bond (Ligand Donor) |
| N44 | OD2 | ASP- 32 | 2.86 | 148.33 | H-Bond (Ligand Donor) |
| N44 | OD1 | ASP- 32 | 2.94 | 0 | Ionic (Ligand Cationic) |
| N44 | OD2 | ASP- 32 | 2.86 | 0 | Ionic (Ligand Cationic) |
| C32 | CB | ASP- 32 | 4.26 | 0 | Hydrophobic |
| C29 | CB | TYR- 75 | 4.19 | 0 | Hydrophobic |
| O41 | N | THR- 77 | 3.26 | 131.18 | H-Bond (Protein Donor) |
| O41 | OG1 | THR- 77 | 2.69 | 166.38 | H-Bond (Protein Donor) |
| C20 | CG2 | THR- 77 | 3.81 | 0 | Hydrophobic |
| C14 | CG2 | THR- 77 | 3.37 | 0 | Hydrophobic |
| C6 | CB | PRO- 111 | 4.21 | 0 | Hydrophobic |
| C31 | CG2 | VAL- 120 | 3.42 | 0 | Hydrophobic |
| N44 | OD1 | ASP- 215 | 3.44 | 0 | Ionic (Ligand Cationic) |
| N44 | OD2 | ASP- 215 | 3.51 | 0 | Ionic (Ligand Cationic) |
| C19 | CB | ALA- 218 | 3.92 | 0 | Hydrophobic |
| C17 | CB | SER- 219 | 4.04 | 0 | Hydrophobic |
| C19 | SD | MET- 289 | 4.21 | 0 | Hydrophobic |
