sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.250 Å
X-ray
1998-02-10
| 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: | 8.830 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.557 | 445.500 |
| % Hydrophobic | % Polar |
|---|---|
| 50.00 | 50.00 |
| According to VolSite | |
| HET Code: | BZU |
|---|---|
| Formula: | C12H22N3O5S3 |
| Molecular weight: | 384.515 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.47 % |
| Polar Surface area: | 168.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -4.03213 | 4.46665 | 14.7022 |
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 |
| C18 | CZ2 | TRP- 5 | 3.87 | 0 | Hydrophobic |
| C18 | CB | HIS- 64 | 4.06 | 0 | Hydrophobic |
| O3B | NE2 | GLN- 92 | 2.99 | 131.87 | H-Bond (Protein Donor) |
| S2 | CG2 | VAL- 121 | 3.53 | 0 | Hydrophobic |
| C11 | CZ | PHE- 131 | 3.86 | 0 | Hydrophobic |
| C14 | CE2 | PHE- 131 | 3.88 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 135 | 3.93 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 135 | 3.58 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 198 | 3.88 | 0 | Hydrophobic |
| S2 | CD2 | LEU- 198 | 3.45 | 0 | Hydrophobic |
| O1A | N | THR- 199 | 2.88 | 153.84 | H-Bond (Protein Donor) |
| N21 | OG1 | THR- 199 | 2.72 | 166.76 | H-Bond (Ligand Donor) |
| N16 | OG1 | THR- 200 | 3.03 | 124.05 | H-Bond (Ligand Donor) |
| C12 | CG | PRO- 202 | 4.27 | 0 | Hydrophobic |
| N21 | ZN | ZN- 262 | 1.98 | 0 | Metal Acceptor |
