sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
1998-07-30
| 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: | 7.765 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.375 | 320.625 |
| % Hydrophobic | % Polar |
|---|---|
| 47.37 | 52.63 |
| According to VolSite | |
| HET Code: | AL4 |
|---|---|
| Formula: | C11H20N3O5S3 |
| Molecular weight: | 370.489 g/mol |
| DrugBank ID: | DB03877 |
| Buried Surface Area: | 63.74 % |
| Polar Surface area: | 168.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -4.17227 | 4.18409 | 14.6285 |
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 |
| C17 | CZ2 | TRP- 5 | 3.57 | 0 | Hydrophobic |
| C17 | CB | HIS- 64 | 4.11 | 0 | Hydrophobic |
| S2 | CG2 | VAL- 121 | 3.61 | 0 | Hydrophobic |
| C11 | CE2 | PHE- 131 | 3.92 | 0 | Hydrophobic |
| C14 | CE2 | PHE- 131 | 4.31 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 135 | 4.06 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 198 | 3.9 | 0 | Hydrophobic |
| S2 | CD2 | LEU- 198 | 3.78 | 0 | Hydrophobic |
| O1A | N | THR- 199 | 2.87 | 149.33 | H-Bond (Protein Donor) |
| N21 | OG1 | THR- 199 | 2.9 | 171.16 | H-Bond (Ligand Donor) |
| C17 | CB | THR- 200 | 4.41 | 0 | Hydrophobic |
| C12 | CG | PRO- 202 | 4.25 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 204 | 4.44 | 0 | Hydrophobic |
| N21 | ZN | ZN- 262 | 1.94 | 0 | Metal Acceptor |
