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
2013-05-10
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.000 | 8.040 | 8.040 | 0.040 | 8.090 | 2 |
| 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: | 17.310 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.460 | 398.250 |
| % Hydrophobic | % Polar |
|---|---|
| 54.24 | 45.76 |
| According to VolSite | |
| HET Code: | E1E |
|---|---|
| Formula: | C14H14ClN3O3S2 |
| Molecular weight: | 371.862 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 50.74 % |
| 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 |
|---|---|---|
| 19.9611 | 30.7341 | 37.9099 |
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 |
| C2 | CG1 | VAL- 123 | 4.15 | 0 | Hydrophobic |
| CL1 | CG1 | VAL- 123 | 3.79 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 123 | 3.83 | 0 | Hydrophobic |
| C20 | CE2 | PHE- 133 | 4.24 | 0 | Hydrophobic |
| C21 | CG2 | VAL- 134 | 3.46 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 134 | 4.28 | 0 | Hydrophobic |
| C20 | CB | ALA- 137 | 3.8 | 0 | Hydrophobic |
| CL1 | CD1 | LEU- 143 | 4.17 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 145 | 3.37 | 0 | Hydrophobic |
| C4 | CB | LEU- 200 | 4.39 | 0 | Hydrophobic |
| C20 | CD1 | LEU- 200 | 4.17 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 200 | 4.01 | 0 | Hydrophobic |
| CL1 | CD2 | LEU- 200 | 3.36 | 0 | Hydrophobic |
| N11 | OG1 | THR- 201 | 3.01 | 162.7 | H-Bond (Ligand Donor) |
| O7 | N | THR- 201 | 2.75 | 143.25 | H-Bond (Protein Donor) |
| C5 | CG2 | VAL- 202 | 3.48 | 0 | Hydrophobic |
| C20 | CD1 | LEU- 206 | 3.89 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 209 | 4.14 | 0 | Hydrophobic |
| N11 | ZN | ZN- 301 | 1.86 | 0 | Metal Acceptor |
