sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2001-03-16
| 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: | 11.058 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.409 | 381.375 |
| % Hydrophobic | % Polar |
|---|---|
| 45.13 | 54.87 |
| According to VolSite | |
| HET Code: | INM |
|---|---|
| Formula: | C10H16N3O5S3 |
| Molecular weight: | 354.446 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.16 % |
| Polar Surface area: | 179.4 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: | 5 |
| X | Y | Z |
|---|---|---|
| -4.09624 | 4.68348 | 14.7066 |
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 |
| S16 | CG2 | VAL- 121 | 3.66 | 0 | Hydrophobic |
| C08 | CZ | PHE- 131 | 4.29 | 0 | Hydrophobic |
| C09 | CE2 | PHE- 131 | 3.94 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 135 | 4.1 | 0 | Hydrophobic |
| C08 | CD1 | LEU- 198 | 3.85 | 0 | Hydrophobic |
| S16 | CD2 | LEU- 198 | 3.77 | 0 | Hydrophobic |
| N19 | OG1 | THR- 199 | 3.3 | 174.32 | H-Bond (Ligand Donor) |
| O20 | N | THR- 199 | 2.74 | 161.34 | H-Bond (Protein Donor) |
| N07 | OG1 | THR- 200 | 2.77 | 156.78 | H-Bond (Ligand Donor) |
| C10 | CG | PRO- 202 | 4.06 | 0 | Hydrophobic |
| C12 | CG | PRO- 202 | 4.38 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 204 | 4.49 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 204 | 4.16 | 0 | Hydrophobic |
| N19 | ZN | ZN- 262 | 1.77 | 0 | Metal Acceptor |
