sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.470 Å
X-ray
2010-11-22
| 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: | 10.931 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.641 | 347.625 |
| % Hydrophobic | % Polar |
|---|---|
| 53.40 | 46.60 |
| According to VolSite | |
| HET Code: | DT9 |
|---|---|
| Formula: | C12H18N2O4S |
| Molecular weight: | 286.347 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.64 % |
| Polar Surface area: | 90.24 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -5.50568 | 3.31416 | 13.6369 |
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 |
| NAD | ZN | ZN- 1 | 1.93 | 0 | Metal Acceptor |
| OAK | ND2 | ASN- 67 | 2.73 | 131.47 | H-Bond (Protein Donor) |
| CAB | CG2 | ILE- 91 | 4.03 | 0 | Hydrophobic |
| CAB | CG | GLN- 92 | 3.5 | 0 | Hydrophobic |
| CAO | CG | GLN- 92 | 3.88 | 0 | Hydrophobic |
| OAK | NE2 | GLN- 92 | 3.29 | 124.92 | H-Bond (Protein Donor) |
| OAL | NE2 | GLN- 92 | 2.86 | 154.38 | H-Bond (Protein Donor) |
| CAC | CG1 | VAL- 121 | 4.32 | 0 | Hydrophobic |
| CAQ | CG2 | VAL- 121 | 3.78 | 0 | Hydrophobic |
| CAB | CZ | PHE- 131 | 3.49 | 0 | Hydrophobic |
| CAC | CD1 | LEU- 141 | 4.21 | 0 | Hydrophobic |
| CAC | CD2 | LEU- 198 | 3.35 | 0 | Hydrophobic |
| NAD | OG1 | THR- 199 | 2.64 | 136.7 | H-Bond (Ligand Donor) |
| OAE | N | THR- 199 | 2.98 | 155.13 | H-Bond (Protein Donor) |
| CAI | CG2 | THR- 200 | 3.99 | 0 | Hydrophobic |
