sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2006-05-16
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 4.600 | 5.310 | 5.670 | 0.500 | 5.670 | 6 |
| 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: | 5.855 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.619 | 425.250 |
| % Hydrophobic | % Polar |
|---|---|
| 50.00 | 50.00 |
| According to VolSite | |
| HET Code: | B19 |
|---|---|
| Formula: | C12H22N2O7S |
| Molecular weight: | 338.377 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.48 % |
| Polar Surface area: | 126.72 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -4.54955 | 2.33136 | 13.1223 |
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 |
| O6 | ND2 | ASN- 62 | 2.75 | 146.68 | H-Bond (Protein Donor) |
| C9 | CB | HIS- 64 | 4.18 | 0 | Hydrophobic |
| C7 | CB | ALA- 65 | 4.43 | 0 | Hydrophobic |
| C11 | CG | GLN- 92 | 4.5 | 0 | Hydrophobic |
| C8 | CB | HIS- 94 | 3.72 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 121 | 4.47 | 0 | Hydrophobic |
| C11 | CZ | PHE- 131 | 3.41 | 0 | Hydrophobic |
| C1 | CD2 | LEU- 198 | 3.77 | 0 | Hydrophobic |
| O7 | N | THR- 199 | 2.72 | 159.55 | H-Bond (Protein Donor) |
| N1 | OG1 | THR- 199 | 2.64 | 154.34 | H-Bond (Ligand Donor) |
| C9 | CG2 | THR- 200 | 3.4 | 0 | Hydrophobic |
| N1 | ZN | ZN- 262 | 1.82 | 0 | Metal Acceptor |
