sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2007-12-10
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.600 | 6.340 | 6.520 | 0.430 | 6.700 | 4 |
| 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: | 10.622 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.414 | 290.250 |
| % Hydrophobic | % Polar |
|---|---|
| 53.49 | 46.51 |
| According to VolSite | |
| HET Code: | BL1 |
|---|---|
| Formula: | C16H16ClN3O3S |
| Molecular weight: | 365.835 g/mol |
| DrugBank ID: | DB07467 |
| Buried Surface Area: | 57.79 % |
| Polar Surface area: | 100.88 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -4.58404 | 4.10546 | 13.2556 |
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 |
| CAP | CB | ASN- 62 | 3.96 | 0 | Hydrophobic |
| CLAQ | CG1 | VAL- 121 | 4.02 | 0 | Hydrophobic |
| CAC | CG1 | VAL- 121 | 4.15 | 0 | Hydrophobic |
| CAJ | CG2 | VAL- 121 | 4.03 | 0 | Hydrophobic |
| CAG | CE1 | PHE- 131 | 3.41 | 0 | Hydrophobic |
| CLAQ | CD1 | LEU- 141 | 3.82 | 0 | Hydrophobic |
| CLAQ | CG2 | VAL- 143 | 3.44 | 0 | Hydrophobic |
| CLAQ | CD2 | LEU- 198 | 3.53 | 0 | Hydrophobic |
| CAC | CD1 | LEU- 198 | 3.64 | 0 | Hydrophobic |
| NAS | OG1 | THR- 199 | 2.86 | 153.98 | H-Bond (Ligand Donor) |
| OAV | N | THR- 199 | 3.19 | 148.97 | H-Bond (Protein Donor) |
| CLAQ | CG2 | VAL- 207 | 4.08 | 0 | Hydrophobic |
| NAS | ZN | ZN- 262 | 2.15 | 0 | Metal Acceptor |
