sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.930 Å
X-ray
2001-03-16
| 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: | 13.357 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.666 | 374.625 |
| % Hydrophobic | % Polar |
|---|---|
| 55.86 | 44.14 |
| According to VolSite | |
| HET Code: | INL |
|---|---|
| Formula: | C18H22N3O6S3 |
| Molecular weight: | 472.579 g/mol |
| DrugBank ID: | DB03598 |
| Buried Surface Area: | 55.8 % |
| Polar Surface area: | 165.44 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -4.34427 | 5.30593 | 13.4593 |
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 |
| C30 | CD1 | ILE- 91 | 3.33 | 0 | Hydrophobic |
| S9 | CG2 | VAL- 121 | 3.75 | 0 | Hydrophobic |
| C18 | CE2 | PHE- 131 | 4.31 | 0 | Hydrophobic |
| C20 | CE2 | PHE- 131 | 3.78 | 0 | Hydrophobic |
| C30 | CD2 | PHE- 131 | 3.4 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 135 | 3.78 | 0 | Hydrophobic |
| S9 | CD2 | LEU- 198 | 3.83 | 0 | Hydrophobic |
| C20 | CD1 | LEU- 198 | 4.21 | 0 | Hydrophobic |
| O2 | N | THR- 199 | 2.85 | 150.08 | H-Bond (Protein Donor) |
| N4 | OG1 | THR- 199 | 2.79 | 163.72 | H-Bond (Ligand Donor) |
| C20 | CG | PRO- 202 | 4.38 | 0 | Hydrophobic |
| C20 | CD1 | LEU- 204 | 4.43 | 0 | Hydrophobic |
| N4 | ZN | ZN- 262 | 2.04 | 0 | Metal Acceptor |
