sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.120 Å
X-ray
2010-03-03
| 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: | 21.872 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.344 | 344.250 |
| % Hydrophobic | % Polar |
|---|---|
| 47.06 | 52.94 |
| According to VolSite | |
| HET Code: | WZA |
|---|---|
| Formula: | C19H27NO5S |
| Molecular weight: | 381.486 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 53.37 % |
| Polar Surface area: | 107.23 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 3.30296 | 2.30935 | -19.1086 |
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 |
| C7 | CG | GLN- 92 | 4.06 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 121 | 3.5 | 0 | Hydrophobic |
| C12 | CZ | PHE- 130 | 3.6 | 0 | Hydrophobic |
| C13 | CE2 | PHE- 130 | 3.21 | 0 | Hydrophobic |
| C16 | CG2 | VAL- 134 | 3.89 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 134 | 3.6 | 0 | Hydrophobic |
| C6 | CB | LEU- 197 | 4.38 | 0 | Hydrophobic |
| CAW | CD1 | LEU- 197 | 4.29 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 197 | 4.22 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 197 | 3.94 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 197 | 4.04 | 0 | Hydrophobic |
| O1 | N | THR- 198 | 2.9 | 154.48 | H-Bond (Protein Donor) |
| C6 | CB | THR- 199 | 4.07 | 0 | Hydrophobic |
| C11 | CB | THR- 199 | 4.44 | 0 | Hydrophobic |
| C16 | CG | PRO- 201 | 4.17 | 0 | Hydrophobic |
| N1 | ZN | ZN- 1261 | 1.93 | 0 | Metal Acceptor |
