sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2010-03-15
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.750 | 6.720 | 6.720 | 0.980 | 7.700 | 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: | 13.147 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.818 | 344.250 |
| % Hydrophobic | % Polar |
|---|---|
| 55.88 | 44.12 |
| According to VolSite | |
| HET Code: | E36 |
|---|---|
| Formula: | C17H14ClN3O5S2 |
| Molecular weight: | 439.893 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.29 % |
| Polar Surface area: | 158.05 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -3.26954 | 4.89254 | 13.9176 |
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 |
| C22 | CG1 | VAL- 121 | 3.79 | 0 | Hydrophobic |
| CL26 | CG1 | VAL- 121 | 3.87 | 0 | Hydrophobic |
| C21 | CG2 | VAL- 121 | 3.84 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 135 | 3.71 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 141 | 4.48 | 0 | Hydrophobic |
| CL26 | CD1 | LEU- 141 | 3.68 | 0 | Hydrophobic |
| CL26 | CG2 | VAL- 143 | 3.46 | 0 | Hydrophobic |
| CL26 | CD2 | LEU- 198 | 3.4 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 198 | 3.61 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 198 | 3.68 | 0 | Hydrophobic |
| O27 | N | THR- 199 | 2.88 | 151.89 | H-Bond (Protein Donor) |
| N28 | OG1 | THR- 199 | 2.9 | 161.49 | H-Bond (Ligand Donor) |
| C15 | CG2 | THR- 200 | 3.73 | 0 | Hydrophobic |
| C3 | CG | PRO- 202 | 3.87 | 0 | Hydrophobic |
| C13 | CG | PRO- 202 | 4.45 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 204 | 4.04 | 0 | Hydrophobic |
| CL26 | CG2 | VAL- 207 | 4.28 | 0 | Hydrophobic |
| N28 | ZN | ZN- 263 | 1.99 | 0 | Metal Acceptor |
