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
2012-09-22
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.320 | 8.320 | 8.320 | 0.000 | 8.320 | 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 |
|---|---|
| A | 100 % |
| B-Factor: | 52.871 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.087 | 405.000 |
| % Hydrophobic | % Polar |
|---|---|
| 62.50 | 37.50 |
| According to VolSite | |
| HET Code: | V02 |
|---|---|
| Formula: | C23H26NOS |
| Molecular weight: | 364.524 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.48 % |
| Polar Surface area: | 73.17 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 15.207 | 32.6405 | -26.6702 |
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 |
| CAS | CB | GLU- 116 | 3.95 | 0 | Hydrophobic |
| CAK | CG | GLU- 116 | 3.68 | 0 | Hydrophobic |
| CAJ | CB | GLU- 116 | 3.55 | 0 | Hydrophobic |
| NAB | OE1 | GLU- 116 | 3.21 | 154.85 | H-Bond (Ligand Donor) |
| NAB | OE1 | GLU- 116 | 3.21 | 0 | Ionic (Ligand Cationic) |
| NAB | O | GLY- 117 | 3.3 | 159.03 | H-Bond (Ligand Donor) |
| CAL | CG | ARG- 119 | 3.93 | 0 | Hydrophobic |
| CAF | CD | ARG- 119 | 3.77 | 0 | Hydrophobic |
| CAN | CG | ARG- 119 | 3.79 | 0 | Hydrophobic |
| CAG | CB | TRP- 127 | 4.22 | 0 | Hydrophobic |
| CAD | CB | ALA- 133 | 3.54 | 0 | Hydrophobic |
| CAK | CG2 | ILE- 136 | 4.14 | 0 | Hydrophobic |
| CAJ | CB | ILE- 136 | 4.02 | 0 | Hydrophobic |
| CAF | CG | PRO- 137 | 4.31 | 0 | Hydrophobic |
| CAP | CG | PRO- 137 | 4.15 | 0 | Hydrophobic |
| CAG | CB | PRO- 137 | 3.42 | 0 | Hydrophobic |
| CAU | CD2 | LEU- 160 | 4.4 | 0 | Hydrophobic |
| CAQ | CB | LEU- 214 | 3.99 | 0 | Hydrophobic |
| CAO | CB | LEU- 214 | 3.97 | 0 | Hydrophobic |
| CAV | CD2 | LEU- 214 | 4.07 | 0 | Hydrophobic |
| CAP | CD1 | LEU- 214 | 4.09 | 0 | Hydrophobic |
| CAM | CD1 | LEU- 214 | 3.77 | 0 | Hydrophobic |
| CAI | CB | GLU- 215 | 4.12 | 0 | Hydrophobic |
| CAA | CB | ALA- 218 | 4.06 | 0 | Hydrophobic |
| CAE | CB | ALA- 218 | 4.46 | 0 | Hydrophobic |
