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
2010-08-19
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.640 | 6.640 | 6.640 | 0.000 | 6.640 | 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: | 9.849 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.467 | 364.500 |
| % Hydrophobic | % Polar |
|---|---|
| 45.37 | 54.63 |
| According to VolSite | |
| HET Code: | WZB |
|---|---|
| Formula: | C20H30N2O6S2 |
| Molecular weight: | 458.592 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 47.15 % |
| Polar Surface area: | 155.53 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -2.18093 | 5.29263 | 13.7921 |
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 |
| CAP | CZ | PHE- 131 | 3.74 | 0 | Hydrophobic |
| CAA | CE2 | PHE- 131 | 4.09 | 0 | Hydrophobic |
| CAA | CG2 | VAL- 135 | 3.7 | 0 | Hydrophobic |
| CAQ | CD2 | LEU- 198 | 3.64 | 0 | Hydrophobic |
| CAJ | CD1 | LEU- 198 | 4.35 | 0 | Hydrophobic |
| CAP | CD1 | LEU- 198 | 4.02 | 0 | Hydrophobic |
| OAG | N | THR- 199 | 2.98 | 158.2 | H-Bond (Protein Donor) |
| NAD | OG1 | THR- 199 | 2.81 | 133.05 | H-Bond (Ligand Donor) |
| CAM | CG2 | THR- 200 | 3.79 | 0 | Hydrophobic |
| CAJ | CG | PRO- 202 | 4.05 | 0 | Hydrophobic |
| NAD | ZN | ZN- 262 | 1.93 | 0 | Metal Acceptor |
