sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.500 Å
X-ray
2003-03-07
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 4.680 | 4.680 | 4.680 | 0.000 | 4.680 | 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: | 16.882 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.255 | 330.750 |
| % Hydrophobic | % Polar |
|---|---|
| 40.82 | 59.18 |
| According to VolSite | |
| HET Code: | CEL |
|---|---|
| Formula: | C17H14F3N3O2S |
| Molecular weight: | 381.372 g/mol |
| DrugBank ID: | DB00482 |
| Buried Surface Area: | 58.35 % |
| Polar Surface area: | 86.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 17.0141 | 6.82685 | 13.6372 |
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 |
| C11 | CB | ASN- 67 | 3.3 | 0 | Hydrophobic |
| C11 | CG | GLU- 69 | 4.4 | 0 | Hydrophobic |
| C8 | CG | GLN- 92 | 4.29 | 0 | Hydrophobic |
| C14 | CG2 | VAL- 121 | 3.93 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 121 | 4.5 | 0 | Hydrophobic |
| F1 | CE2 | PHE- 131 | 3.62 | 0 | Hydrophobic |
| F2 | CG2 | VAL- 135 | 3.92 | 0 | Hydrophobic |
| F1 | CG2 | VAL- 135 | 3.92 | 0 | Hydrophobic |
| C16 | CB | LEU- 198 | 3.84 | 0 | Hydrophobic |
| F2 | CD1 | LEU- 198 | 3.37 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 198 | 3.91 | 0 | Hydrophobic |
| N3 | OG1 | THR- 199 | 2.84 | 163.91 | H-Bond (Ligand Donor) |
| O1 | N | THR- 199 | 2.93 | 157.67 | H-Bond (Protein Donor) |
| C16 | CB | THR- 200 | 4.31 | 0 | Hydrophobic |
| F2 | CG | PRO- 202 | 3.28 | 0 | Hydrophobic |
| F2 | CD1 | LEU- 204 | 3.83 | 0 | Hydrophobic |
| N3 | ZN | ZN- 600 | 1.97 | 0 | Metal Acceptor |
