sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.150 Å
X-ray
2010-04-08
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.500 | 6.640 | 6.640 | 0.140 | 6.770 | 2 |
| 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: | 7.541 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.221 | 297.000 |
| % Hydrophobic | % Polar |
|---|---|
| 44.32 | 55.68 |
| According to VolSite | |
| HET Code: | J43 |
|---|---|
| Formula: | C12H11ClN4O3S2 |
| Molecular weight: | 358.824 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.86 % |
| Polar Surface area: | 148.72 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -3.09191 | 4.04368 | 14.2335 |
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 |
| S21 | CZ2 | TRP- 5 | 3.83 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 121 | 3.96 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 121 | 4.46 | 0 | Hydrophobic |
| C10 | CB | LEU- 198 | 3.99 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 198 | 3.71 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 198 | 3.72 | 0 | Hydrophobic |
| O16 | N | THR- 199 | 2.96 | 152.83 | H-Bond (Protein Donor) |
| N17 | OG1 | THR- 199 | 2.75 | 162.48 | H-Bond (Ligand Donor) |
| C22 | CB | THR- 200 | 4.06 | 0 | Hydrophobic |
| C10 | CB | THR- 200 | 4.3 | 0 | Hydrophobic |
| C5 | CG | PRO- 202 | 4.49 | 0 | Hydrophobic |
| CL20 | CG | PRO- 202 | 4.21 | 0 | Hydrophobic |
| N17 | ZN | ZN- 262 | 1.9 | 0 | Metal Acceptor |
