sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.990 Å
X-ray
2015-04-27
| Name: | 5'-AMP-activated protein kinase catalytic subunit alpha-2 | 5'-AMP-activated protein kinase subunit beta-1 |
|---|---|---|
| ID: | AAPK2_HUMAN | AAKB1_HUMAN |
| AC: | P54646 | Q9Y478 |
| Organism: | Homo sapiens | |
| Reign: | Eukaryota | |
| TaxID: | 9606 | |
| EC Number: | / | |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 64 % |
| B | 36 % |
| B-Factor: | 71.111 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.507 | 540.000 |
| % Hydrophobic | % Polar |
|---|---|
| 51.25 | 48.75 |
| According to VolSite | |
| HET Code: | C1V |
|---|---|
| Formula: | C20H11N2O3S |
| Molecular weight: | 359.378 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.56 % |
| Polar Surface area: | 124.42 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 127.785 | -33.125 | 4.04312 |
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 |
| CAV | CG1 | VAL- 11 | 3.76 | 0 | Hydrophobic |
| CAL | CD1 | LEU- 18 | 3.79 | 0 | Hydrophobic |
| OAC | O | GLY- 19 | 2.62 | 144.98 | H-Bond (Ligand Donor) |
| CAL | CD | LYS- 31 | 4.25 | 0 | Hydrophobic |
| SAP | CG2 | ILE- 46 | 3.79 | 0 | Hydrophobic |
| CAL | CD1 | ILE- 46 | 4.16 | 0 | Hydrophobic |
| SAP | CG1 | VAL- 81 | 3.81 | 0 | Hydrophobic |
| SAP | CD | ARG- 83 | 3.98 | 0 | Hydrophobic |
| CAK | CD | ARG- 83 | 4.3 | 0 | Hydrophobic |
| NAO | OD2 | ASP- 88 | 3.11 | 157.17 | H-Bond (Ligand Donor) |
| SAP | CB | ASP- 88 | 4.36 | 0 | Hydrophobic |
| CAG | CB | THR- 106 | 3.79 | 0 | Hydrophobic |
| CAV | CB | SEP- 108 | 3.72 | 0 | Hydrophobic |
| CAV | CB | SEP- 108 | 3.72 | 0 | Hydrophobic |
| CAK | CB | ASN- 111 | 4.47 | 0 | Hydrophobic |
| CAM | CG1 | VAL- 113 | 3.93 | 0 | Hydrophobic |
| CAR | CG1 | VAL- 113 | 3.62 | 0 | Hydrophobic |
