sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.450 Å
X-ray
2013-05-13
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.960 | 6.460 | 6.570 | 0.320 | 6.920 | 9 |
| Name: | Carbonic anhydrase 12 |
|---|---|
| ID: | CAH12_HUMAN |
| AC: | O43570 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 4.2.1.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| D | 100 % |
| B-Factor: | 10.121 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.797 | 489.375 |
| % Hydrophobic | % Polar |
|---|---|
| 44.14 | 55.86 |
| According to VolSite | |
| HET Code: | E1F |
|---|---|
| Formula: | C12H10ClN3O3S2 |
| Molecular weight: | 343.809 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.36 % |
| Polar Surface area: | 136.69 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: | 5 |
| X | Y | Z |
|---|---|---|
| 4.61786 | 12.0593 | -36.2998 |
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 |
| CL1 | CG1 | VAL- 119 | 4.05 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 119 | 3.85 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 119 | 3.99 | 0 | Hydrophobic |
| S8 | CB | ALA- 129 | 4.39 | 0 | Hydrophobic |
| N11 | OG | SER- 130 | 2.94 | 154.64 | H-Bond (Protein Donor) |
| C15 | CB | SER- 133 | 4.38 | 0 | Hydrophobic |
| S8 | CB | SER- 133 | 4.24 | 0 | Hydrophobic |
| CL1 | CD1 | LEU- 139 | 3.93 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 139 | 4.25 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 141 | 3.33 | 0 | Hydrophobic |
| C1 | CD2 | LEU- 197 | 3.83 | 0 | Hydrophobic |
| C2 | CG | LEU- 197 | 3.83 | 0 | Hydrophobic |
| O18 | N | THR- 198 | 2.88 | 164.91 | H-Bond (Protein Donor) |
| N19 | OG1 | THR- 198 | 2.96 | 165.57 | H-Bond (Ligand Donor) |
| C15 | CG | PRO- 201 | 4.15 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 206 | 3.88 | 0 | Hydrophobic |
| N19 | ZN | ZN- 301 | 1.99 | 0 | Metal Acceptor |
