sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2006-02-15
| 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: | 32.093 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.314 | 1390.500 |
| % Hydrophobic | % Polar |
|---|---|
| 43.20 | 56.80 |
| According to VolSite | |
| HET Code: | 6IG |
|---|---|
| Formula: | C27H35N5O |
| Molecular weight: | 445.600 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.37 % |
| Polar Surface area: | 76.3 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: | 1 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| 81.039 | 24.4683 | 70.0494 |
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 | CG | GLN- 14 | 3.72 | 0 | Hydrophobic |
| C17 | CG | GLN- 14 | 3.64 | 0 | Hydrophobic |
| O1 | N | TYR- 15 | 3.44 | 161.61 | H-Bond (Protein Donor) |
| C19 | CD1 | TYR- 15 | 4.11 | 0 | Hydrophobic |
| C6 | CB | VAL- 31 | 3.7 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 31 | 4.17 | 0 | Hydrophobic |
| N4 | OD2 | ASP- 33 | 3.27 | 131.87 | H-Bond (Ligand Donor) |
| N4 | OD1 | ASP- 33 | 3.1 | 137.23 | H-Bond (Ligand Donor) |
| C6 | CB | ASP- 33 | 4.24 | 0 | Hydrophobic |
| C4 | CB | TYR- 78 | 4.15 | 0 | Hydrophobic |
| C5 | CE2 | TYR- 78 | 3.9 | 0 | Hydrophobic |
| C7 | CB | TYR- 78 | 4.29 | 0 | Hydrophobic |
| C20 | CB | SER- 79 | 4.01 | 0 | Hydrophobic |
| N3 | OG1 | THR- 80 | 3.23 | 134.41 | H-Bond (Ligand Donor) |
| C20 | CG2 | THR- 80 | 4.23 | 0 | Hydrophobic |
| C24 | CG2 | THR- 80 | 3.71 | 0 | Hydrophobic |
| C13 | CG | PRO- 113 | 3.79 | 0 | Hydrophobic |
| C14 | CB | ALA- 117 | 3.82 | 0 | Hydrophobic |
| C6 | CZ | PHE- 119 | 4.48 | 0 | Hydrophobic |
| C13 | CZ | PHE- 119 | 4.18 | 0 | Hydrophobic |
| C14 | CE1 | PHE- 119 | 3.74 | 0 | Hydrophobic |
| C17 | CE1 | PHE- 119 | 3.76 | 0 | Hydrophobic |
| C5 | CG2 | VAL- 122 | 3.67 | 0 | Hydrophobic |
| C19 | CE1 | TYR- 157 | 4.49 | 0 | Hydrophobic |
| N4 | OD1 | ASP- 221 | 3.15 | 125.28 | H-Bond (Ligand Donor) |
| C21 | CB | ALA- 224 | 3.83 | 0 | Hydrophobic |
| C27 | CB | SER- 225 | 3.72 | 0 | Hydrophobic |
| C23 | CE | MET- 298 | 3.75 | 0 | Hydrophobic |
| C24 | SD | MET- 298 | 3.42 | 0 | Hydrophobic |
