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
1996-06-25
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 4.030 | 4.030 | 4.030 | 0.000 | 4.030 | 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: | 12.631 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.722 | 371.250 |
| % Hydrophobic | % Polar |
|---|---|
| 50.91 | 49.09 |
| According to VolSite | |
| HET Code: | MNS |
|---|---|
| Formula: | C12H14N2O2S |
| Molecular weight: | 250.317 g/mol |
| DrugBank ID: | DB02866 |
| Buried Surface Area: | 61.45 % |
| Polar Surface area: | 71.78 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -5.32865 | 3.63047 | 15.5068 |
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 |
| C7 | CG1 | VAL- 121 | 3.49 | 0 | Hydrophobic |
| C8 | CG2 | VAL- 121 | 3.86 | 0 | Hydrophobic |
| CM1 | CZ | PHE- 130 | 3.52 | 0 | Hydrophobic |
| CM2 | CZ | PHE- 130 | 3.62 | 0 | Hydrophobic |
| C6 | CZ | PHE- 130 | 3.24 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 140 | 3.49 | 0 | Hydrophobic |
| C8 | CG2 | VAL- 142 | 4.21 | 0 | Hydrophobic |
| CM1 | CD1 | LEU- 197 | 4.07 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 197 | 4.22 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 197 | 3.27 | 0 | Hydrophobic |
| O2S | N | THR- 198 | 2.9 | 154.33 | H-Bond (Protein Donor) |
| N3S | OG1 | THR- 198 | 2.55 | 152.19 | H-Bond (Ligand Donor) |
| C2 | CG2 | THR- 199 | 4.14 | 0 | Hydrophobic |
| C3 | CB | THR- 199 | 4.45 | 0 | Hydrophobic |
| N3S | ZN | ZN- 262 | 2.01 | 0 | Metal Acceptor |
