sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
1994-12-22
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 4.440 | 7.840 | 7.920 | 0.370 | 8.480 | 284 |
| 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: | 4.865 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.125 | 324.000 |
| % Hydrophobic | % Polar |
|---|---|
| 39.58 | 60.42 |
| According to VolSite | |
| HET Code: | AZM |
|---|---|
| Formula: | C4H6N4O3S2 |
| Molecular weight: | 222.245 g/mol |
| DrugBank ID: | DB00819 |
| Buried Surface Area: | 64.5 % |
| Polar Surface area: | 151.66 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -5.28131 | 3.37508 | 15.4998 |
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 |
| S2 | CG2 | VAL- 121 | 3.75 | 0 | Hydrophobic |
| C4 | CZ | PHE- 131 | 3.43 | 0 | Hydrophobic |
| O1 | N | THR- 199 | 3.4 | 153.26 | H-Bond (Protein Donor) |
| N1 | ZN | ZN- 262 | 2.77 | 0 | Metal Acceptor |
| O2 | ZN | ZN- 262 | 2.51 | 0 | Metal Acceptor |
