sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.960 Å
X-ray
2000-10-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.570 | 8.260 | 8.260 | 0.700 | 8.960 | 2 |
| 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: | 12.092 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.742 | 415.125 |
| % Hydrophobic | % Polar |
|---|---|
| 48.78 | 51.22 |
| According to VolSite | |
| HET Code: | BSB |
|---|---|
| Formula: | C14H14N2O3S |
| Molecular weight: | 290.338 g/mol |
| DrugBank ID: | DB01748 |
| Buried Surface Area: | 48.93 % |
| Polar Surface area: | 97.63 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -3.7145 | 5.10275 | 14.8986 |
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 |
| C04 | CG2 | VAL- 121 | 3.74 | 0 | Hydrophobic |
| C05 | CG1 | VAL- 121 | 4.07 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 135 | 4.38 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 198 | 3.98 | 0 | Hydrophobic |
| C04 | CD2 | LEU- 198 | 3.66 | 0 | Hydrophobic |
| NP2 | OG1 | THR- 199 | 2.91 | 174.52 | H-Bond (Ligand Donor) |
| O14 | N | THR- 199 | 3.01 | 155.23 | H-Bond (Protein Donor) |
| C02 | CB | THR- 200 | 4.48 | 0 | Hydrophobic |
| C18 | CG | PRO- 202 | 3.52 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 204 | 4.14 | 0 | Hydrophobic |
| NP2 | ZN | ZN- 262 | 1.81 | 0 | Metal Acceptor |
