sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
2010-03-12
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.370 | 7.500 | 7.500 | 0.120 | 7.620 | 2 |
| 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: | 5.756 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.609 | 361.125 |
| % Hydrophobic | % Polar |
|---|---|
| 50.47 | 49.53 |
| According to VolSite | |
| HET Code: | JDR |
|---|---|
| Formula: | C13H13ClN4O3S2 |
| Molecular weight: | 372.850 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 52.87 % |
| Polar Surface area: | 148.72 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -4.76443 | 5.79122 | 14.0018 |
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 |
| CL20 | CD1 | ILE- 91 | 3.86 | 0 | Hydrophobic |
| O19 | NE2 | GLN- 92 | 2.88 | 173.3 | H-Bond (Protein Donor) |
| C9 | CG1 | VAL- 121 | 4.25 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 121 | 3.87 | 0 | Hydrophobic |
| CL20 | CD1 | PHE- 131 | 4.01 | 0 | Hydrophobic |
| C23 | CZ | PHE- 131 | 4.46 | 0 | Hydrophobic |
| S21 | CE1 | PHE- 131 | 3.96 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 131 | 3.82 | 0 | Aromatic Edge/Face |
| C22 | CG2 | VAL- 135 | 3.95 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 198 | 4.29 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 198 | 3.86 | 0 | Hydrophobic |
| O15 | N | THR- 199 | 2.94 | 154.8 | H-Bond (Protein Donor) |
| N17 | OG1 | THR- 199 | 2.8 | 168.12 | H-Bond (Ligand Donor) |
| C12 | CB | THR- 200 | 4.45 | 0 | Hydrophobic |
| C22 | CG | PRO- 202 | 4.05 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 204 | 4.35 | 0 | Hydrophobic |
| N17 | ZN | ZN- 262 | 1.99 | 0 | Metal Acceptor |
