sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
1995-07-21
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.850 | 7.850 | 7.850 | 0.000 | 7.850 | 1 |
| 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: | 7.499 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.573 | 313.875 |
| % Hydrophobic | % Polar |
|---|---|
| 45.16 | 54.84 |
| According to VolSite | |
| HET Code: | EG3 |
|---|---|
| Formula: | C22H31N4O6S |
| Molecular weight: | 479.570 g/mol |
| DrugBank ID: | DB07710 |
| Buried Surface Area: | 35.87 % |
| Polar Surface area: | 172.83 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 4 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 14 |
| X | Y | Z |
|---|---|---|
| -0.22797 | 9.73167 | 15.3103 |
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 |
| C5 | CG2 | VAL- 121 | 3.64 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 121 | 3.92 | 0 | Hydrophobic |
| C9 | CE2 | PHE- 131 | 4.15 | 0 | Hydrophobic |
| C11 | CE2 | PHE- 131 | 4.24 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 135 | 4.3 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 135 | 3.85 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 135 | 4.29 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 198 | 4.48 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 198 | 3.62 | 0 | Hydrophobic |
| O1 | N | THR- 199 | 3.11 | 145.46 | H-Bond (Protein Donor) |
| N1 | OG1 | THR- 199 | 2.87 | 150.42 | H-Bond (Ligand Donor) |
| C10 | CG | PRO- 202 | 3.84 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 204 | 3.97 | 0 | Hydrophobic |
| N1 | ZN | ZN- 262 | 2.34 | 0 | Metal Acceptor |
