sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.720 Å
X-ray
2013-08-05
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.340 | 8.510 | 8.520 | 0.350 | 10.050 | 60 |
| 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: | 11.151 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.434 | 351.000 |
| % Hydrophobic | % Polar |
|---|---|
| 45.19 | 54.81 |
| According to VolSite | |
| HET Code: | BZ1 |
|---|---|
| Formula: | C12H22N3O5S3 |
| Molecular weight: | 384.515 g/mol |
| DrugBank ID: | DB01194 |
| Buried Surface Area: | 59.78 % |
| 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 |
|---|---|---|
| -0.30187 | 4.80583 | 85.0441 |
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 |
| C5 | CZ2 | TRP- 5 | 4.17 | 0 | Hydrophobic |
| C5 | CB | HIS- 64 | 4.43 | 0 | Hydrophobic |
| O5 | NE2 | GLN- 92 | 3.11 | 135.39 | H-Bond (Protein Donor) |
| S2 | CG2 | VAL- 121 | 3.71 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 131 | 3.75 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 135 | 4.08 | 0 | Hydrophobic |
| S2 | CD2 | LEU- 198 | 3.61 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 198 | 4.08 | 0 | Hydrophobic |
| N2 | OG1 | THR- 199 | 2.8 | 163.28 | H-Bond (Ligand Donor) |
| O3 | N | THR- 199 | 3 | 160.08 | H-Bond (Protein Donor) |
| N1 | OG1 | THR- 200 | 3.17 | 125.66 | H-Bond (Ligand Donor) |
| N2 | ZN | ZN- 301 | 2.01 | 0 | Metal Acceptor |
