sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.820 Å
X-ray
2015-10-21
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.000 | 7.000 | 7.000 | 0.000 | 7.000 | 1 |
| Name: | Carbonic anhydrase 9 |
|---|---|
| ID: | CAH9_HUMAN |
| AC: | Q16790 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 4.2.1.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 93 % |
| C | 7 % |
| B-Factor: | 22.825 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.833 | 1744.875 |
| % Hydrophobic | % Polar |
|---|---|
| 47.39 | 52.61 |
| According to VolSite | |
| HET Code: | 9FK |
|---|---|
| Formula: | C16H12N4O2S2 |
| Molecular weight: | 356.422 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.61 % |
| Polar Surface area: | 127.49 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 15.133 | -27.2642 | 59.5566 |
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 |
| S20 | CG2 | VAL- 121 | 3.78 | 0 | Hydrophobic |
| C8 | CD | ARG- 129 | 4.2 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 130 | 3.85 | 0 | Hydrophobic |
| C7 | CB | VAL- 130 | 4.01 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 130 | 3.63 | 0 | Hydrophobic |
| C5 | CB | ASP- 131 | 4.23 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 134 | 4.23 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 134 | 3.46 | 0 | Hydrophobic |
| S20 | CD2 | LEU- 199 | 3.71 | 0 | Hydrophobic |
| O23 | N | THR- 200 | 3.01 | 160.14 | H-Bond (Protein Donor) |
| N24 | OG1 | THR- 200 | 2.69 | 149.05 | H-Bond (Ligand Donor) |
| C1 | CG | PRO- 203 | 4.05 | 0 | Hydrophobic |
| N24 | ZN | ZN- 264 | 2.07 | 0 | Metal Acceptor |
