sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.490 Å
X-ray
2012-02-29
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.350 | 6.350 | 6.350 | 0.000 | 6.350 | 1 |
| 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: | 10.609 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.348 | 290.250 |
| % Hydrophobic | % Polar |
|---|---|
| 50.00 | 50.00 |
| According to VolSite | |
| HET Code: | D02 |
|---|---|
| Formula: | C10H6F4N4O4S |
| Molecular weight: | 354.238 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 52.12 % |
| Polar Surface area: | 125.55 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -3.79009 | 4.54178 | 14.4321 |
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 |
| FAG | CG1 | VAL- 121 | 4.05 | 0 | Hydrophobic |
| FAI | CG1 | VAL- 121 | 3.5 | 0 | Hydrophobic |
| CAS | CG2 | VAL- 121 | 4.11 | 0 | Hydrophobic |
| FAG | CZ | PHE- 131 | 3.45 | 0 | Hydrophobic |
| FAF | CD1 | LEU- 198 | 3.66 | 0 | Hydrophobic |
| FAH | CB | LEU- 198 | 3.42 | 0 | Hydrophobic |
| CAQ | CD2 | LEU- 198 | 3.9 | 0 | Hydrophobic |
| NAB | OG1 | THR- 199 | 2.79 | 167.5 | H-Bond (Ligand Donor) |
| OAD | N | THR- 199 | 3.06 | 154.36 | H-Bond (Protein Donor) |
| FAH | CB | THR- 199 | 4.48 | 0 | Hydrophobic |
| FAF | CB | THR- 200 | 3.81 | 0 | Hydrophobic |
| FAH | CB | THR- 200 | 3.54 | 0 | Hydrophobic |
| NAB | ZN | ZN- 301 | 1.96 | 0 | Metal Acceptor |
