sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2012-04-06
| Name: | Cytochrome P450 2A13 |
|---|---|
| ID: | CP2AD_HUMAN |
| AC: | Q16696 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.14.14.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 33.932 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.519 | 847.125 |
| % Hydrophobic | % Polar |
|---|---|
| 60.16 | 39.84 |
| According to VolSite | |
| HET Code: | 0QA |
|---|---|
| Formula: | C10H13N3O2 |
| Molecular weight: | 207.229 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 78.01 % |
| Polar Surface area: | 62.63 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 56.9297 | -25.1921 | 21.5493 |
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 |
| C10 | CE2 | PHE- 107 | 3.61 | 0 | Hydrophobic |
| C9 | CE1 | PHE- 107 | 3.95 | 0 | Hydrophobic |
| C10 | CZ | PHE- 111 | 3.87 | 0 | Hydrophobic |
| C9 | CZ | PHE- 118 | 3.64 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 241 | 3.96 | 0 | Hydrophobic |
| O2 | ND2 | ASN- 297 | 3.04 | 157.8 | H-Bond (Protein Donor) |
| N3 | ND2 | ASN- 297 | 3.28 | 152.7 | H-Bond (Protein Donor) |
| C10 | CD1 | PHE- 300 | 3.75 | 0 | Hydrophobic |
| C7 | CD2 | PHE- 300 | 4.32 | 0 | Hydrophobic |
| C7 | CB | ALA- 301 | 4.39 | 0 | Hydrophobic |
| C5 | CB | ALA- 301 | 3.61 | 0 | Hydrophobic |
| C2 | CG2 | THR- 305 | 3.22 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 366 | 4.11 | 0 | Hydrophobic |
