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
1998-07-30
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 10.000 | 10.000 | 10.000 | 0.000 | 10.000 | 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: | 8.731 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.717 | 398.250 |
| % Hydrophobic | % Polar |
|---|---|
| 54.24 | 45.76 |
| According to VolSite | |
| HET Code: | AL1 |
|---|---|
| Formula: | C13H14N2O5S3 |
| Molecular weight: | 374.456 g/mol |
| DrugBank ID: | DB02602 |
| Buried Surface Area: | 55.95 % |
| Polar Surface area: | 151.76 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -3.88826 | 5.13817 | 14.744 |
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 |
| S2 | CG2 | VAL- 121 | 3.73 | 0 | Hydrophobic |
| C24 | CG2 | VAL- 135 | 3.53 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 198 | 4.42 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 198 | 4 | 0 | Hydrophobic |
| S2 | CD2 | LEU- 198 | 3.67 | 0 | Hydrophobic |
| N21 | OG1 | THR- 199 | 2.61 | 157.61 | H-Bond (Ligand Donor) |
| O1A | N | THR- 199 | 2.84 | 157.31 | H-Bond (Protein Donor) |
| C10 | CB | THR- 200 | 4.47 | 0 | Hydrophobic |
| C24 | CG | PRO- 202 | 4.18 | 0 | Hydrophobic |
| C21 | CG | PRO- 202 | 4.24 | 0 | Hydrophobic |
| C24 | CD1 | LEU- 204 | 3.65 | 0 | Hydrophobic |
| N21 | ZN | ZN- 262 | 1.89 | 0 | Metal Acceptor |
