sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.400 Å
X-ray
2010-03-20
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.220 | 7.220 | 7.220 | 0.000 | 7.220 | 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: | 10.027 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.564 | 320.625 |
| % Hydrophobic | % Polar |
|---|---|
| 54.74 | 45.26 |
| According to VolSite | |
| HET Code: | E38 |
|---|---|
| Formula: | C15H11BrClN3O3S2 |
| Molecular weight: | 460.753 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.27 % |
| Polar Surface area: | 139.59 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -3.36484 | 3.87136 | 13.8509 |
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 |
| S10 | CZ2 | TRP- 5 | 4.21 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 121 | 3.95 | 0 | Hydrophobic |
| CL23 | CG1 | VAL- 121 | 3.88 | 0 | Hydrophobic |
| C18 | CG2 | VAL- 121 | 3.87 | 0 | Hydrophobic |
| BR14 | CE2 | PHE- 131 | 3.98 | 0 | Hydrophobic |
| BR14 | CG2 | VAL- 135 | 3.89 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 141 | 4.49 | 0 | Hydrophobic |
| CL23 | CD1 | LEU- 141 | 3.62 | 0 | Hydrophobic |
| CL23 | CG2 | VAL- 143 | 3.43 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 198 | 3.9 | 0 | Hydrophobic |
| CL23 | CD2 | LEU- 198 | 3.54 | 0 | Hydrophobic |
| O24 | N | THR- 199 | 2.96 | 154.81 | H-Bond (Protein Donor) |
| N25 | OG1 | THR- 199 | 2.79 | 163.38 | H-Bond (Ligand Donor) |
| S10 | CB | THR- 200 | 4.41 | 0 | Hydrophobic |
| C11 | CG2 | THR- 200 | 3.81 | 0 | Hydrophobic |
| BR14 | CG | PRO- 202 | 3.88 | 0 | Hydrophobic |
| C8 | CG | PRO- 202 | 3.9 | 0 | Hydrophobic |
| BR14 | CD1 | LEU- 204 | 4.21 | 0 | Hydrophobic |
| CL23 | CG2 | VAL- 207 | 4.28 | 0 | Hydrophobic |
| N25 | ZN | ZN- 262 | 1.93 | 0 | Metal Acceptor |
