sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2013-05-13
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.480 | 5.680 | 5.680 | 0.200 | 5.890 | 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 |
|---|---|
| D | 100 % |
| B-Factor: | 10.931 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.398 | 438.750 |
| % Hydrophobic | % Polar |
|---|---|
| 37.69 | 62.31 |
| According to VolSite | |
| HET Code: | E1G |
|---|---|
| Formula: | C12H11N3O3S2 |
| Molecular weight: | 309.364 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.13 % |
| Polar Surface area: | 136.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 28.9204 | -5.0515 | 57.4072 |
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 |
| C3 | CG2 | VAL- 119 | 3.97 | 0 | Hydrophobic |
| S9 | CB | SER- 133 | 4.24 | 0 | Hydrophobic |
| N12 | OG | SER- 133 | 2.79 | 168.88 | H-Bond (Protein Donor) |
| S9 | CD1 | LEU- 139 | 4.38 | 0 | Hydrophobic |
| S9 | CD2 | LEU- 197 | 4.35 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 197 | 3.57 | 0 | Hydrophobic |
| O19 | N | THR- 198 | 2.95 | 153.41 | H-Bond (Protein Donor) |
| N20 | OG1 | THR- 198 | 2.81 | 163.24 | H-Bond (Ligand Donor) |
| C5 | CG2 | THR- 199 | 4.16 | 0 | Hydrophobic |
| C6 | CB | THR- 199 | 4.37 | 0 | Hydrophobic |
| C16 | CG | PRO- 201 | 4.28 | 0 | Hydrophobic |
| N20 | ZN | ZN- 301 | 1.81 | 0 | Metal Acceptor |
