sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2008-11-03
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.860 | 6.860 | 6.860 | 0.000 | 6.860 | 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: | 7.621 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.153 | 307.125 |
| % Hydrophobic | % Polar |
|---|---|
| 43.96 | 56.04 |
| According to VolSite | |
| HET Code: | KLT |
|---|---|
| Formula: | C14H11ClN2O4S |
| Molecular weight: | 338.766 g/mol |
| DrugBank ID: | DB08046 |
| Buried Surface Area: | 59.79 % |
| Polar Surface area: | 117.86 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -4.15173 | 3.70718 | 13.7734 |
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 |
| O3 | ND2 | ASN- 67 | 2.66 | 135.28 | H-Bond (Protein Donor) |
| CL1 | CG1 | VAL- 121 | 3.48 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 121 | 3.91 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 121 | 3.89 | 0 | Hydrophobic |
| CL1 | CD1 | LEU- 141 | 4.15 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 143 | 3.29 | 0 | Hydrophobic |
| CL1 | CD2 | LEU- 198 | 3.41 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 198 | 4.4 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 198 | 3.61 | 0 | Hydrophobic |
| O1 | N | THR- 199 | 2.92 | 153.83 | H-Bond (Protein Donor) |
| N1 | OG1 | THR- 199 | 2.77 | 156.69 | H-Bond (Ligand Donor) |
| C2 | CB | THR- 200 | 4.49 | 0 | Hydrophobic |
| O8 | OG1 | THR- 200 | 2.54 | 168.35 | H-Bond (Protein Donor) |
| CL1 | CG2 | VAL- 207 | 4.44 | 0 | Hydrophobic |
| N1 | ZN | ZN- 262 | 2.02 | 0 | Metal Acceptor |
