sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.500 Å
X-ray
2009-09-29
| 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: | 19.655 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.257 | 1512.000 |
| % Hydrophobic | % Polar |
|---|---|
| 49.78 | 50.22 |
| According to VolSite | |
| HET Code: | BFX |
|---|---|
| Formula: | C31H32BrClFN2O2 |
| Molecular weight: | 598.953 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.5 % |
| Polar Surface area: | 46.15 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| 3.82724 | 6.22682 | 1.46132 |
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 |
| C38 | CG | GLN- 19 | 3.78 | 0 | Hydrophobic |
| C30 | CG1 | VAL- 36 | 3.83 | 0 | Hydrophobic |
| C31 | CB | VAL- 36 | 3.8 | 0 | Hydrophobic |
| N27 | OD2 | ASP- 38 | 3.41 | 144.32 | H-Bond (Ligand Donor) |
| N27 | OD1 | ASP- 38 | 3.03 | 159.94 | H-Bond (Ligand Donor) |
| N27 | OD2 | ASP- 38 | 3.41 | 0 | Ionic (Ligand Cationic) |
| N27 | OD1 | ASP- 38 | 3.03 | 0 | Ionic (Ligand Cationic) |
| C30 | CB | ASP- 38 | 4.04 | 0 | Hydrophobic |
| C17 | CB | SER- 41 | 4.1 | 0 | Hydrophobic |
| C21 | CB | SER- 41 | 4 | 0 | Hydrophobic |
| BR1 | CB | TRP- 45 | 4.1 | 0 | Hydrophobic |
| C10 | CB | TRP- 45 | 4.06 | 0 | Hydrophobic |
| BR1 | CG | PRO- 47 | 3.97 | 0 | Hydrophobic |
| C4 | CG | PRO- 47 | 4.36 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 81 | 3.51 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 88 | 4.22 | 0 | Hydrophobic |
| BR1 | CG2 | VAL- 111 | 3.7 | 0 | Hydrophobic |
| C4 | CE | MET- 114 | 3.83 | 0 | Hydrophobic |
| C2 | CE | MET- 114 | 3.82 | 0 | Hydrophobic |
| C3 | SD | MET- 114 | 4.02 | 0 | Hydrophobic |
| CL35 | CG | PRO- 118 | 4.02 | 0 | Hydrophobic |
| C8 | CE1 | PHE- 119 | 4.03 | 0 | Hydrophobic |
| F11 | CD1 | PHE- 119 | 3.25 | 0 | Hydrophobic |
| CL35 | CD1 | PHE- 119 | 3.76 | 0 | Hydrophobic |
| C6 | CD1 | PHE- 119 | 3.38 | 0 | Hydrophobic |
| C9 | CB | PHE- 119 | 3.95 | 0 | Hydrophobic |
| CL35 | CB | ALA- 122 | 4.25 | 0 | Hydrophobic |
| C9 | CB | ALA- 122 | 3.99 | 0 | Hydrophobic |
| F11 | CE2 | PHE- 124 | 3.34 | 0 | Hydrophobic |
| C31 | CZ | PHE- 124 | 3.62 | 0 | Hydrophobic |
| CL35 | CZ | PHE- 124 | 4 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 127 | 4.38 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 127 | 4.3 | 0 | Hydrophobic |
| C30 | CG1 | VAL- 127 | 4.15 | 0 | Hydrophobic |
| C31 | CG2 | VAL- 127 | 3.81 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 127 | 4.04 | 0 | Hydrophobic |
| C8 | CG2 | VAL- 127 | 4.01 | 0 | Hydrophobic |
| N27 | OD2 | ASP- 226 | 2.72 | 165.47 | H-Bond (Ligand Donor) |
| N27 | OD1 | ASP- 226 | 3.22 | 120.76 | H-Bond (Ligand Donor) |
| N27 | OD2 | ASP- 226 | 2.72 | 0 | Ionic (Ligand Cationic) |
| N27 | OD1 | ASP- 226 | 3.22 | 0 | Ionic (Ligand Cationic) |
