sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2010-04-08
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.250 | 7.280 | 7.280 | 0.020 | 7.300 | 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: | 19.449 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.408 | 354.375 |
| % Hydrophobic | % Polar |
|---|---|
| 46.67 | 53.33 |
| According to VolSite | |
| HET Code: | J71 |
|---|---|
| Formula: | C12H13N5O5S |
| Molecular weight: | 339.327 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 53.66 % |
| Polar Surface area: | 161.39 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -4.80604 | 5.5937 | 13.2384 |
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 | CD1 | ILE- 91 | 3.94 | 0 | Hydrophobic |
| O19 | NE2 | GLN- 92 | 2.92 | 162.78 | H-Bond (Protein Donor) |
| C9 | CG1 | VAL- 121 | 4.13 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 121 | 3.75 | 0 | Hydrophobic |
| C22 | CD2 | PHE- 131 | 3.63 | 0 | Hydrophobic |
| C23 | CZ | PHE- 131 | 4.13 | 0 | Hydrophobic |
| C12 | CB | LEU- 198 | 3.89 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 198 | 3.79 | 0 | Hydrophobic |
| O15 | N | THR- 199 | 2.87 | 146.03 | H-Bond (Protein Donor) |
| N17 | OG1 | THR- 199 | 2.63 | 160.39 | H-Bond (Ligand Donor) |
| C12 | CB | THR- 200 | 4.27 | 0 | Hydrophobic |
| N17 | ZN | ZN- 262 | 2.09 | 0 | Metal Acceptor |
