sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.220 Å
X-ray
2009-12-10
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.130 | 7.130 | 7.130 | 0.000 | 7.130 | 42 |
| 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: | 11.452 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.114 | 286.875 |
| % Hydrophobic | % Polar |
|---|---|
| 42.35 | 57.65 |
| According to VolSite | |
| HET Code: | I7B |
|---|---|
| Formula: | C6H8ClN3O4S2 |
| Molecular weight: | 285.728 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 71.84 % |
| Polar Surface area: | 163.09 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -5.2445 | 2.36169 | 14.8358 |
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 |
| C5 | CG1 | VAL- 121 | 4.12 | 0 | Hydrophobic |
| CL1 | CG1 | VAL- 121 | 3.87 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 121 | 3.93 | 0 | Hydrophobic |
| CL1 | CD1 | LEU- 141 | 3.63 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 143 | 3.54 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 198 | 4.48 | 0 | Hydrophobic |
| CL1 | CD1 | LEU- 198 | 3.69 | 0 | Hydrophobic |
| C4 | CG | LEU- 198 | 3.78 | 0 | Hydrophobic |
| N2 | OG1 | THR- 199 | 2.85 | 162.08 | H-Bond (Ligand Donor) |
| O4 | N | THR- 199 | 2.98 | 157.71 | H-Bond (Protein Donor) |
| C2 | CG2 | THR- 200 | 4.43 | 0 | Hydrophobic |
| O1 | OG1 | THR- 200 | 3.03 | 154.77 | H-Bond (Protein Donor) |
| CL1 | CG2 | VAL- 207 | 4.33 | 0 | Hydrophobic |
| N2 | ZN | ZN- 262 | 1.94 | 0 | Metal Acceptor |
| O2 | O | HOH- 1049 | 2.79 | 163.98 | H-Bond (Protein Donor) |
