sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.750 Å
X-ray
2011-10-24
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.730 | 6.730 | 6.730 | 0.000 | 6.730 | 1 |
| Name: | Kinesin-like protein KIF11 |
|---|---|
| ID: | KIF11_HUMAN |
| AC: | P52732 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 14 % |
| G | 86 % |
| B-Factor: | 57.872 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.316 | 506.250 |
| % Hydrophobic | % Polar |
|---|---|
| 64.67 | 35.33 |
| According to VolSite | |
| HET Code: | DQ8 |
|---|---|
| Formula: | C23H24NOS |
| Molecular weight: | 362.508 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 72.44 % |
| Polar Surface area: | 70.01 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 35.5708 | -78.811 | -26.7736 |
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 |
| CAA | CG | GLU- 116 | 4.2 | 0 | Hydrophobic |
| CAP | CB | GLU- 116 | 3.88 | 0 | Hydrophobic |
| CAK | CG | GLU- 116 | 3.2 | 0 | Hydrophobic |
| NAB | OE1 | GLU- 116 | 3.2 | 161.91 | H-Bond (Ligand Donor) |
| NAB | OE1 | GLU- 116 | 3.2 | 0 | Ionic (Ligand Cationic) |
| NAB | O | GLY- 117 | 3.24 | 156.53 | H-Bond (Ligand Donor) |
| CAO | CG | ARG- 119 | 4.25 | 0 | Hydrophobic |
| CAM | CG | ARG- 119 | 3.92 | 0 | Hydrophobic |
| CAG | CD | ARG- 119 | 3.7 | 0 | Hydrophobic |
| CAS | CE1 | TYR- 125 | 3.64 | 0 | Hydrophobic |
| CAD | CB | TRP- 127 | 4.03 | 0 | Hydrophobic |
| CAI | CB | GLU- 129 | 4.19 | 0 | Hydrophobic |
| CAD | CB | ALA- 133 | 3.95 | 0 | Hydrophobic |
| CAJ | CG2 | ILE- 136 | 3.87 | 0 | Hydrophobic |
| CAD | CB | PRO- 137 | 3.3 | 0 | Hydrophobic |
| CAP | CG | PRO- 137 | 3.82 | 0 | Hydrophobic |
| CAL | CG | PRO- 137 | 3.55 | 0 | Hydrophobic |
| CAA | CD2 | LEU- 160 | 3.48 | 0 | Hydrophobic |
| CAV | CD2 | LEU- 214 | 4.36 | 0 | Hydrophobic |
| CAQ | CB | LEU- 214 | 4.45 | 0 | Hydrophobic |
| CAL | CD1 | LEU- 214 | 4.16 | 0 | Hydrophobic |
| CAN | CB | LEU- 214 | 3.99 | 0 | Hydrophobic |
| CAP | CD1 | LEU- 214 | 3.79 | 0 | Hydrophobic |
| CAH | CB | GLU- 215 | 3.44 | 0 | Hydrophobic |
