sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.100 Å
X-ray
2011-06-03
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.570 | 6.760 | 6.850 | 0.130 | 6.850 | 3 |
| 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: | 7.874 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.535 | 334.125 |
| % Hydrophobic | % Polar |
|---|---|
| 51.52 | 48.48 |
| According to VolSite | |
| HET Code: | E50 |
|---|---|
| Formula: | C14H14ClN3O3S2 |
| Molecular weight: | 371.862 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.3 % |
| 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: | 6 |
| X | Y | Z |
|---|---|---|
| -3.74687 | 3.71765 | 14.0599 |
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 |
| S7 | CZ2 | TRP- 5 | 4.47 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 121 | 3.9 | 0 | Hydrophobic |
| CL21 | CG1 | VAL- 121 | 3.86 | 0 | Hydrophobic |
| C16 | CG2 | VAL- 121 | 3.87 | 0 | Hydrophobic |
| C12 | CE2 | PHE- 131 | 4.35 | 0 | Hydrophobic |
| CL21 | CD1 | LEU- 141 | 3.67 | 0 | Hydrophobic |
| CL21 | CG2 | VAL- 143 | 3.55 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 198 | 3.99 | 0 | Hydrophobic |
| CL21 | CD1 | LEU- 198 | 3.76 | 0 | Hydrophobic |
| C16 | CG | LEU- 198 | 4.01 | 0 | Hydrophobic |
| O20 | N | THR- 199 | 2.94 | 159.4 | H-Bond (Protein Donor) |
| N23 | OG1 | THR- 199 | 2.89 | 166.15 | H-Bond (Ligand Donor) |
| S7 | CB | THR- 200 | 4.46 | 0 | Hydrophobic |
| C8 | CG2 | THR- 200 | 3.82 | 0 | Hydrophobic |
| C12 | CG | PRO- 202 | 3.84 | 0 | Hydrophobic |
| CL21 | CG2 | VAL- 207 | 4.34 | 0 | Hydrophobic |
| N23 | ZN | ZN- 262 | 1.92 | 0 | Metal Acceptor |
