sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.400 Å
X-ray
2013-05-10
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.780 | 8.070 | 8.190 | 0.210 | 8.250 | 3 |
| Name: | Carbonic anhydrase 13 |
|---|---|
| ID: | CAH13_HUMAN |
| AC: | Q8N1Q1 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 4.2.1.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 11.834 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 1.136 | 425.250 |
| % Hydrophobic | % Polar |
|---|---|
| 65.08 | 34.92 |
| According to VolSite | |
| HET Code: | E1F |
|---|---|
| Formula: | C12H10ClN3O3S2 |
| Molecular weight: | 343.809 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.71 % |
| 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 |
|---|---|---|
| -8.39686 | -1.21948 | 18.4098 |
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 |
| S8 | CG | ARG- 93 | 4.35 | 0 | Hydrophobic |
| N10 | NE | ARG- 93 | 2.79 | 166.41 | H-Bond (Protein Donor) |
| N10 | NH2 | ARG- 93 | 3.46 | 129.38 | H-Bond (Protein Donor) |
| S8 | NE2 | GLN- 94 | 2.75 | 168.98 | Weak HBond PROT |
| S8 | CG | GLN- 94 | 3.36 | 0 | Hydrophobic |
| CL1 | CG1 | VAL- 123 | 4.06 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 123 | 4.28 | 0 | Hydrophobic |
| S8 | CG1 | VAL- 123 | 3.9 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 123 | 4.01 | 0 | Hydrophobic |
| C7 | CE2 | PHE- 133 | 3.57 | 0 | Hydrophobic |
| S8 | CZ | PHE- 133 | 3.37 | 0 | Hydrophobic |
| CL1 | CD1 | LEU- 143 | 4.19 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 145 | 3.34 | 0 | Hydrophobic |
| C1 | CD2 | LEU- 200 | 4.21 | 0 | Hydrophobic |
| CL1 | CD1 | LEU- 200 | 3.7 | 0 | Hydrophobic |
| C2 | CG | LEU- 200 | 3.57 | 0 | Hydrophobic |
| O18 | N | THR- 201 | 2.87 | 147.96 | H-Bond (Protein Donor) |
| N19 | OG1 | THR- 201 | 2.63 | 146.07 | H-Bond (Ligand Donor) |
| C4 | CG2 | VAL- 202 | 3.56 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 209 | 3.87 | 0 | Hydrophobic |
| N19 | ZN | ZN- 301 | 2.1 | 0 | Metal Acceptor |
