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
2010-05-20
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.480 | 8.480 | 8.480 | 0.000 | 8.480 | 3 |
| 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: | 11.505 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.177 | 303.750 |
| % Hydrophobic | % Polar |
|---|---|
| 43.33 | 56.67 |
| According to VolSite | |
| HET Code: | WWV |
|---|---|
| Formula: | C16H19N3O3S |
| Molecular weight: | 333.405 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 49.92 % |
| Polar Surface area: | 109.66 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -3.55783 | 5.71187 | 13.9586 |
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 |
| C2 | CG2 | VAL- 121 | 4.2 | 0 | Hydrophobic |
| C18 | CE2 | PHE- 131 | 4.23 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 135 | 3.97 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 198 | 3.9 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 198 | 3.84 | 0 | Hydrophobic |
| C6 | CB | LEU- 198 | 3.89 | 0 | Hydrophobic |
| N1 | OG1 | THR- 199 | 2.9 | 155.07 | H-Bond (Ligand Donor) |
| O2 | N | THR- 199 | 2.99 | 152.84 | H-Bond (Protein Donor) |
| C5 | CB | THR- 200 | 4.32 | 0 | Hydrophobic |
| C6 | CG2 | THR- 200 | 4.17 | 0 | Hydrophobic |
| C16 | CG | PRO- 202 | 4.14 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 204 | 4.19 | 0 | Hydrophobic |
| N1 | ZN | ZN- 262 | 1.9 | 0 | Metal Acceptor |
