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
2011-08-01
| 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: | 7.693 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.369 | 327.375 |
| % Hydrophobic | % Polar |
|---|---|
| 48.45 | 51.55 |
| According to VolSite | |
| HET Code: | SG6 |
|---|---|
| Formula: | C8H15NO9S |
| Molecular weight: | 301.271 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 70.37 % |
| Polar Surface area: | 173.98 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 4 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 16.3772 | 0.982263 | 13.6469 |
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 |
| O2A | ND2 | ASN- 62 | 2.91 | 149.89 | H-Bond (Protein Donor) |
| C1 | CB | ALA- 65 | 4.11 | 0 | Hydrophobic |
| O2A | OD1 | ASN- 67 | 2.6 | 157.62 | H-Bond (Ligand Donor) |
| O3A | ND2 | ASN- 67 | 2.97 | 164.42 | H-Bond (Protein Donor) |
| O4A | NE2 | GLN- 92 | 3.25 | 124.07 | H-Bond (Protein Donor) |
| C2 | CB | HIS- 94 | 4.47 | 0 | Hydrophobic |
| C4B | CG1 | VAL- 121 | 3.58 | 0 | Hydrophobic |
| C4B | CZ | PHE- 130 | 4.1 | 0 | Hydrophobic |
| C4B | CD2 | LEU- 197 | 4.06 | 0 | Hydrophobic |
| O5E | N | THR- 198 | 3.08 | 155.22 | H-Bond (Protein Donor) |
| N5F | OG1 | THR- 198 | 2.56 | 121 | H-Bond (Ligand Donor) |
| C1 | CG2 | THR- 199 | 4.31 | 0 | Hydrophobic |
| C5 | CG2 | THR- 199 | 3.69 | 0 | Hydrophobic |
| N5F | ZN | ZN- 261 | 2 | 0 | Metal Acceptor |
