sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.850 Å
X-ray
2007-11-20
| 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: | 8.443 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.441 | 381.375 |
| % Hydrophobic | % Polar |
|---|---|
| 46.02 | 53.98 |
| According to VolSite | |
| HET Code: | CTF |
|---|---|
| Formula: | C21H28N2O4S |
| Molecular weight: | 404.523 g/mol |
| DrugBank ID: | DB07596 |
| Buried Surface Area: | 54.06 % |
| Polar Surface area: | 110.79 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -2.81836 | 5.94811 | 14.288 |
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 | CG1 | VAL- 121 | 3.4 | 0 | Hydrophobic |
| C13 | CE1 | PHE- 131 | 3.41 | 0 | Hydrophobic |
| C16 | CG2 | VAL- 135 | 4.11 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 135 | 4.12 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 141 | 3.89 | 0 | Hydrophobic |
| C7 | CG2 | VAL- 143 | 4.07 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 198 | 3.59 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 198 | 4.21 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 198 | 4.3 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 198 | 4.01 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 198 | 4.12 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 198 | 4.12 | 0 | Hydrophobic |
| O2 | N | THR- 199 | 2.95 | 152.82 | H-Bond (Protein Donor) |
| N1 | OG1 | THR- 199 | 2.54 | 123.77 | H-Bond (Ligand Donor) |
| C6 | CG2 | THR- 200 | 4.24 | 0 | Hydrophobic |
| C11 | CB | THR- 200 | 4.44 | 0 | Hydrophobic |
| C16 | CG | PRO- 202 | 3.82 | 0 | Hydrophobic |
| C19 | CG | PRO- 202 | 4.1 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 204 | 3.54 | 0 | Hydrophobic |
| N1 | ZN | ZN- 262 | 2.08 | 0 | Metal Acceptor |
