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
2010-02-25
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.600 | 6.600 | 6.600 | 0.000 | 6.600 | 57 |
| Name: | Carbonic anhydrase 1 |
|---|---|
| ID: | CAH1_HUMAN |
| AC: | P00915 |
| 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: | 22.650 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 1.166 | 438.750 |
| % Hydrophobic | % Polar |
|---|---|
| 60.77 | 39.23 |
| According to VolSite | |
| HET Code: | TOR |
|---|---|
| Formula: | C12H21NO8S |
| Molecular weight: | 339.362 g/mol |
| DrugBank ID: | DB00273 |
| Buried Surface Area: | 63.23 % |
| Polar Surface area: | 123.92 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -16.137 | 35.436 | 43.3882 |
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 |
| CAD | CG2 | VAL- 62 | 4.16 | 0 | Hydrophobic |
| CAD | CB | SER- 65 | 3.44 | 0 | Hydrophobic |
| CAV | CZ | PHE- 91 | 3.7 | 0 | Hydrophobic |
| CAD | CB | HIS- 94 | 4.24 | 0 | Hydrophobic |
| CAM | CD2 | LEU- 198 | 4.42 | 0 | Hydrophobic |
| CAV | CD2 | LEU- 198 | 3.93 | 0 | Hydrophobic |
| OAS | N | THR- 199 | 2.9 | 151.79 | H-Bond (Protein Donor) |
| NAP | OG1 | THR- 199 | 2.71 | 129.85 | H-Bond (Ligand Donor) |
| CAJ | CB | HIS- 200 | 4.3 | 0 | Hydrophobic |
| CAC | CB | HIS- 200 | 4.12 | 0 | Hydrophobic |
| CAM | CB | HIS- 200 | 4.08 | 0 | Hydrophobic |
| NAP | ZN | ZN- 261 | 2 | 0 | Metal Acceptor |
