sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.450 Å
X-ray
2012-10-31
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.540 | 6.680 | 6.680 | 0.140 | 6.820 | 2 |
| Name: | Carbonic anhydrase 12 |
|---|---|
| ID: | CAH12_HUMAN |
| AC: | O43570 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 4.2.1.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 8.783 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.839 | 455.625 |
| % Hydrophobic | % Polar |
|---|---|
| 51.11 | 48.89 |
| According to VolSite | |
| HET Code: | V50 |
|---|---|
| Formula: | C12H9F4N3O2S2 |
| Molecular weight: | 367.342 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 63.23 % |
| Polar Surface area: | 119.61 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 22.2775 | 24.8874 | 37.0439 |
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 |
| C6 | CG2 | VAL- 119 | 4.28 | 0 | Hydrophobic |
| F11 | CG1 | VAL- 119 | 3.94 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 119 | 4.31 | 0 | Hydrophobic |
| C21 | CB | ALA- 129 | 4.33 | 0 | Hydrophobic |
| C22 | CB | SER- 130 | 4.13 | 0 | Hydrophobic |
| C21 | CB | SER- 133 | 3.91 | 0 | Hydrophobic |
| C18 | CB | SER- 133 | 3.58 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 139 | 3.69 | 0 | Hydrophobic |
| F13 | CB | LEU- 197 | 3.22 | 0 | Hydrophobic |
| F12 | CB | LEU- 197 | 3.62 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 197 | 3.48 | 0 | Hydrophobic |
| F13 | CB | THR- 198 | 4.46 | 0 | Hydrophobic |
| N23 | OG1 | THR- 198 | 2.85 | 163.67 | H-Bond (Ligand Donor) |
| O8 | N | THR- 198 | 3.05 | 160.1 | H-Bond (Protein Donor) |
| F13 | CB | THR- 199 | 3.52 | 0 | Hydrophobic |
| N23 | ZN | ZN- 301 | 2.02 | 0 | Metal Acceptor |
