sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.240 Å
X-ray
2004-07-06
| Name: | Carbonyl reductase [NADPH] 1 |
|---|---|
| ID: | CBR1_HUMAN |
| AC: | P16152 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.1.1.184 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 7.080 |
|---|---|
| Number of residues: | 17 |
| Including | |
| Standard Amino Acids: | 16 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.697 | 286.875 |
| % Hydrophobic | % Polar |
|---|---|
| 65.88 | 34.12 |
| According to VolSite | |
| HET Code: | AB3 |
|---|---|
| Formula: | C15H17N5O |
| Molecular weight: | 283.328 g/mol |
| DrugBank ID: | DB04463 |
| Buried Surface Area: | 50.24 % |
| Polar Surface area: | 89.85 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 27.5092 | 15.8638 | 1.58914 |
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 |
| C29 | CB | SER- 139 | 4.4 | 0 | Hydrophobic |
| O33 | OG | SER- 139 | 2.53 | 149.27 | H-Bond (Protein Donor) |
| C19 | CE | MET- 141 | 3.92 | 0 | Hydrophobic |
| C4 | CE | MET- 141 | 3.64 | 0 | Hydrophobic |
| C18 | CE | MET- 141 | 4.2 | 0 | Hydrophobic |
| C28 | CG | MET- 141 | 3.91 | 0 | Hydrophobic |
| C20 | CZ2 | TRP- 229 | 4.23 | 0 | Hydrophobic |
| C14 | CE2 | TRP- 229 | 4.27 | 0 | Hydrophobic |
| C21 | CZ2 | TRP- 229 | 3.73 | 0 | Hydrophobic |
| C4 | CB | TRP- 229 | 3.91 | 0 | Hydrophobic |
| C26 | SD | MET- 234 | 3.78 | 0 | Hydrophobic |
| C27 | CB | ALA- 235 | 3.97 | 0 | Hydrophobic |
