sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.500 Å
X-ray
2010-05-14
| 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: | 9.412 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.201 | 334.125 |
| % Hydrophobic | % Polar |
|---|---|
| 47.47 | 52.53 |
| According to VolSite | |
| HET Code: | P9B |
|---|---|
| Formula: | C13H8F5N3O3S |
| Molecular weight: | 381.278 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 51.13 % |
| Polar Surface area: | 109.66 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -2.97036 | 5.58556 | 14.2108 |
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 |
| O8 | NE2 | GLN- 92 | 3.28 | 130.33 | H-Bond (Protein Donor) |
| C6 | CG2 | VAL- 121 | 3.97 | 0 | Hydrophobic |
| F11 | CE2 | PHE- 131 | 3.38 | 0 | Hydrophobic |
| F11 | CG1 | VAL- 135 | 3.78 | 0 | Hydrophobic |
| F12 | CG2 | VAL- 135 | 3.78 | 0 | Hydrophobic |
| C2 | CB | LEU- 198 | 3.91 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 198 | 4.08 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 198 | 3.84 | 0 | Hydrophobic |
| F11 | CD1 | LEU- 198 | 3.72 | 0 | Hydrophobic |
| N1 | OG1 | THR- 199 | 2.9 | 149.86 | H-Bond (Ligand Donor) |
| O1 | N | THR- 199 | 2.98 | 154.82 | H-Bond (Protein Donor) |
| C2 | CG2 | THR- 200 | 4.21 | 0 | Hydrophobic |
| C3 | CB | THR- 200 | 4.47 | 0 | Hydrophobic |
| F12 | CG | PRO- 202 | 3.28 | 0 | Hydrophobic |
| F12 | CD1 | LEU- 204 | 3.43 | 0 | Hydrophobic |
| N1 | ZN | ZN- 262 | 1.93 | 0 | Metal Acceptor |
