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
2009-04-09
| Name: | Cytochrome P450 |
|---|---|
| ID: | Q83WG3_9ACTN |
| AC: | Q83WG3 |
| Organism: | Streptomyces sp. TP-A0274 |
| Reign: | Bacteria |
| TaxID: | 171258 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 31.548 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.517 | 1218.375 |
| % Hydrophobic | % Polar |
|---|---|
| 62.05 | 37.95 |
| According to VolSite | |
| HET Code: | 2CC |
|---|---|
| Formula: | C22H11Cl2N3O4 |
| Molecular weight: | 452.246 g/mol |
| DrugBank ID: | DB06955 |
| Buried Surface Area: | 75.31 % |
| Polar Surface area: | 127.63 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 5 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -9.52497 | -0.412065 | -25.9803 |
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 |
| O28 | NH2 | ARG- 67 | 3.18 | 126.44 | H-Bond (Protein Donor) |
| C2 | CD1 | ILE- 83 | 4.35 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 94 | 4.2 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 94 | 4.12 | 0 | Hydrophobic |
| CL2 | CH2 | TRP- 97 | 3.82 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 99 | 4.38 | 0 | Hydrophobic |
| C4 | CZ | PHE- 100 | 3.45 | 0 | Hydrophobic |
| CL2 | CD2 | LEU- 182 | 3.6 | 0 | Hydrophobic |
| N3 | OE1 | GLN- 183 | 2.99 | 155.61 | H-Bond (Ligand Donor) |
| CL2 | CB | ALA- 185 | 4 | 0 | Hydrophobic |
| C2 | CB | ALA- 185 | 3.96 | 0 | Hydrophobic |
| C20 | CB | SER- 186 | 3.7 | 0 | Hydrophobic |
| O32 | N | THR- 187 | 2.92 | 149.53 | H-Bond (Protein Donor) |
| O30 | OG1 | THR- 187 | 2.65 | 169.01 | H-Bond (Protein Donor) |
| C13 | CG1 | VAL- 301 | 4.33 | 0 | Hydrophobic |
| C14 | CG2 | VAL- 301 | 3.88 | 0 | Hydrophobic |
| O28 | N | THR- 305 | 3.36 | 148.66 | H-Bond (Protein Donor) |
