sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.500 Å
X-ray
2010-04-19
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.430 | 7.430 | 7.430 | 0.000 | 7.430 | 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: | 13.113 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.010 | 313.875 |
| % Hydrophobic | % Polar |
|---|---|
| 41.94 | 58.06 |
| According to VolSite | |
| HET Code: | D9H |
|---|---|
| Formula: | C11H13ClN6O3S |
| Molecular weight: | 344.777 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 50 % |
| Polar Surface area: | 151.49 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 4 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -4.41264 | 4.93282 | 13.4101 |
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 |
| CL13 | CD1 | ILE- 91 | 3.48 | 0 | Hydrophobic |
| CL13 | CG | GLN- 92 | 3.44 | 0 | Hydrophobic |
| N14 | NE2 | GLN- 92 | 3.46 | 147.39 | H-Bond (Protein Donor) |
| C2 | CG2 | VAL- 121 | 3.83 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 121 | 4.38 | 0 | Hydrophobic |
| CL13 | CE1 | PHE- 131 | 3.85 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 198 | 3.88 | 0 | Hydrophobic |
| N1 | OG1 | THR- 199 | 2.88 | 167.71 | H-Bond (Ligand Donor) |
| O2 | N | THR- 199 | 2.97 | 154.75 | H-Bond (Protein Donor) |
| C5 | CB | THR- 200 | 4.48 | 0 | Hydrophobic |
| C6 | CG2 | THR- 200 | 4.21 | 0 | Hydrophobic |
| N1 | ZN | ZN- 262 | 1.93 | 0 | Metal Acceptor |
