sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.470 Å
X-ray
2011-03-03
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.310 | 7.310 | 7.310 | 0.000 | 7.310 | 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: | 9.760 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.624 | 388.125 |
| % Hydrophobic | % Polar |
|---|---|
| 48.70 | 51.30 |
| According to VolSite | |
| HET Code: | IE2 |
|---|---|
| Formula: | C16H14N4O2S2 |
| Molecular weight: | 358.438 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.07 % |
| Polar Surface area: | 124.55 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -3.043 | 4.11892 | 14.0223 |
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 |
| CAA | CZ2 | TRP- 5 | 3.78 | 0 | Hydrophobic |
| CAA | CB | HIS- 64 | 4.13 | 0 | Hydrophobic |
| CAG | CG1 | VAL- 121 | 4.49 | 0 | Hydrophobic |
| CAI | CG2 | VAL- 121 | 3.86 | 0 | Hydrophobic |
| CAF | CD1 | LEU- 198 | 3.82 | 0 | Hydrophobic |
| CAH | CB | LEU- 198 | 3.7 | 0 | Hydrophobic |
| CAG | CD2 | LEU- 198 | 3.83 | 0 | Hydrophobic |
| NAB | OG1 | THR- 199 | 2.79 | 167.88 | H-Bond (Ligand Donor) |
| OAC | N | THR- 199 | 2.99 | 153.88 | H-Bond (Protein Donor) |
| CAH | CB | THR- 200 | 4.36 | 0 | Hydrophobic |
| NAB | ZN | ZN- 262 | 1.95 | 0 | Metal Acceptor |
