sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2004-06-23
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.680 | 7.680 | 7.680 | 0.000 | 7.680 | 1 |
| Name: | Carbonic anhydrase 2 |
|---|---|
| ID: | CAH2_HUMAN |
| AC: | P00918 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 4.2.1.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 14.070 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.773 | 432.000 |
| % Hydrophobic | % Polar |
|---|---|
| 53.13 | 46.88 |
| According to VolSite | |
| HET Code: | 667 |
|---|---|
| Formula: | C14H15NO5S |
| Molecular weight: | 309.338 g/mol |
| DrugBank ID: | DB02292 |
| Buried Surface Area: | 54.09 % |
| Polar Surface area: | 104.07 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 22.0438 | 30.7883 | 20.2728 |
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 |
| C13 | CE2 | PHE- 131 | 3.63 | 0 | Hydrophobic |
| C12 | CE2 | PHE- 131 | 3.33 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 135 | 4.13 | 0 | Hydrophobic |
| C1 | CD2 | LEU- 198 | 4.26 | 0 | Hydrophobic |
| C2 | CB | LEU- 198 | 3.9 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 198 | 3.73 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 198 | 3.72 | 0 | Hydrophobic |
| O1 | N | THR- 199 | 3.02 | 150.56 | H-Bond (Protein Donor) |
| C1 | CG2 | THR- 200 | 4.5 | 0 | Hydrophobic |
| C2 | CB | THR- 200 | 3.97 | 0 | Hydrophobic |
| C14 | CG | PRO- 202 | 3.66 | 0 | Hydrophobic |
| N1 | ZN | ZN- 262 | 2.14 | 0 | Metal Acceptor |
