sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2012-11-02
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.130 | 7.430 | 7.520 | 0.170 | 7.540 | 4 |
| Name: | Carbonic anhydrase 13 |
|---|---|
| ID: | CAH13_HUMAN |
| AC: | Q8N1Q1 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 4.2.1.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 13.744 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 1.083 | 394.875 |
| % Hydrophobic | % Polar |
|---|---|
| 63.25 | 36.75 |
| According to VolSite | |
| HET Code: | V13 |
|---|---|
| Formula: | C8H7F4NO5S2 |
| Molecular weight: | 337.268 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 61.8 % |
| Polar Surface area: | 131.29 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -37.3432 | -35.5814 | 22.736 |
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 |
| F11 | CG1 | VAL- 123 | 3.39 | 0 | Hydrophobic |
| F12 | CG2 | VAL- 123 | 3.48 | 0 | Hydrophobic |
| F11 | CE1 | PHE- 133 | 3.68 | 0 | Hydrophobic |
| C17 | CE2 | PHE- 133 | 4.08 | 0 | Hydrophobic |
| F12 | CG2 | VAL- 145 | 3.67 | 0 | Hydrophobic |
| F11 | CD2 | LEU- 200 | 3.94 | 0 | Hydrophobic |
| F12 | CD2 | LEU- 200 | 3.21 | 0 | Hydrophobic |
| N10 | OG1 | THR- 201 | 2.55 | 148.16 | H-Bond (Ligand Donor) |
| O8 | N | THR- 201 | 2.91 | 158.36 | H-Bond (Protein Donor) |
| F13 | CG2 | VAL- 202 | 3.34 | 0 | Hydrophobic |
| N10 | ZN | ZN- 301 | 1.91 | 0 | Metal Acceptor |
| O20 | O | HOH- 542 | 2.74 | 179.97 | H-Bond (Protein Donor) |
