sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2013-05-10
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.960 | 8.130 | 7.960 | 0.250 | 8.480 | 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: | 12.966 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.508 | 313.875 |
| % Hydrophobic | % Polar |
|---|---|
| 48.39 | 51.61 |
| According to VolSite | |
| HET Code: | E1F |
|---|---|
| Formula: | C12H10ClN3O3S2 |
| Molecular weight: | 343.809 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.77 % |
| 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 |
|---|---|---|
| -3.69995 | 4.66881 | 14.5677 |
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 |
| C2 | CG2 | VAL- 121 | 4.02 | 0 | Hydrophobic |
| CL1 | CG1 | VAL- 121 | 3.61 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 121 | 4.45 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 135 | 3.8 | 0 | Hydrophobic |
| CL1 | CD1 | LEU- 141 | 3.64 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 143 | 3.52 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 198 | 4.44 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 198 | 4 | 0 | Hydrophobic |
| CL1 | CD2 | LEU- 198 | 3.58 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 198 | 3.55 | 0 | Hydrophobic |
| O18 | N | THR- 199 | 2.95 | 144.52 | H-Bond (Protein Donor) |
| C4 | CG2 | THR- 200 | 4.1 | 0 | Hydrophobic |
| C15 | CG | PRO- 202 | 4.11 | 0 | Hydrophobic |
| N19 | ZN | ZN- 301 | 2.13 | 0 | Metal Acceptor |
