sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
2013-01-01
| 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: | 8.172 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.501 | 367.875 |
| % Hydrophobic | % Polar |
|---|---|
| 49.54 | 50.46 |
| According to VolSite | |
| HET Code: | 1EZ |
|---|---|
| Formula: | C18H24N2O3S |
| Molecular weight: | 348.460 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 49.93 % |
| Polar Surface area: | 97.63 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 18.0807 | 5.72208 | 14.1981 |
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 |
| C06 | CG2 | VAL- 121 | 4.13 | 0 | Hydrophobic |
| C15 | CD2 | PHE- 131 | 4.17 | 0 | Hydrophobic |
| C20 | CE2 | PHE- 131 | 3.99 | 0 | Hydrophobic |
| C21 | CE2 | PHE- 131 | 4.41 | 0 | Hydrophobic |
| C14 | CE2 | PHE- 131 | 3.54 | 0 | Hydrophobic |
| C20 | CG2 | VAL- 135 | 3.69 | 0 | Hydrophobic |
| C24 | CB | LEU- 198 | 3.94 | 0 | Hydrophobic |
| C06 | CD2 | LEU- 198 | 3.95 | 0 | Hydrophobic |
| N01 | OG1 | THR- 199 | 2.81 | 159.04 | H-Bond (Ligand Donor) |
| O04 | N | THR- 199 | 3.01 | 153.64 | H-Bond (Protein Donor) |
| C24 | CG2 | THR- 200 | 4.18 | 0 | Hydrophobic |
| C23 | CB | THR- 200 | 4.33 | 0 | Hydrophobic |
| C18 | CG | PRO- 202 | 4.06 | 0 | Hydrophobic |
| N01 | ZN | ZN- 301 | 1.92 | 0 | Metal Acceptor |
