sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.980 Å
X-ray
2009-09-30
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.200 | 7.200 | 7.200 | 0.000 | 7.200 | 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: | 17.338 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.608 | 381.375 |
| % Hydrophobic | % Polar |
|---|---|
| 51.33 | 48.67 |
| According to VolSite | |
| HET Code: | NKX |
|---|---|
| Formula: | C14H20N4O12S3 |
| Molecular weight: | 532.523 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.71 % |
| Polar Surface area: | 278.93 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 12 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 2 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 11 |
| X | Y | Z |
|---|---|---|
| -2.79533 | 3.63064 | 11.997 |
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 |
| OBD | NE1 | TRP- 5 | 3.4 | 153.96 | H-Bond (Protein Donor) |
| CAW | CZ2 | TRP- 5 | 3.6 | 0 | Hydrophobic |
| OAV | ND2 | ASN- 62 | 3.1 | 131.15 | H-Bond (Protein Donor) |
| OAX | ND2 | ASN- 62 | 3.49 | 120.78 | H-Bond (Protein Donor) |
| NBA | ND2 | ASN- 62 | 3.02 | 130.57 | H-Bond (Protein Donor) |
| OBB | ND2 | ASN- 62 | 2.71 | 161.25 | H-Bond (Protein Donor) |
| CAW | CB | HIS- 64 | 4.16 | 0 | Hydrophobic |
| OBG | NE2 | HIS- 64 | 3.23 | 153.95 | H-Bond (Protein Donor) |
| SAG | CG2 | VAL- 121 | 3.53 | 0 | Hydrophobic |
| CAD | CZ | PHE- 131 | 3.88 | 0 | Hydrophobic |
| SAG | CG2 | VAL- 143 | 4.47 | 0 | Hydrophobic |
| CAA | CD1 | LEU- 198 | 3.78 | 0 | Hydrophobic |
| SAG | CD2 | LEU- 198 | 3.46 | 0 | Hydrophobic |
| OAC | N | THR- 199 | 2.87 | 156.4 | H-Bond (Protein Donor) |
| NAJ | OG1 | THR- 199 | 2.71 | 167.25 | H-Bond (Ligand Donor) |
| OAT | OG1 | THR- 200 | 3.36 | 138.81 | H-Bond (Protein Donor) |
| NAJ | ZN | ZN- 262 | 1.94 | 0 | Metal Acceptor |
