sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2010-03-31
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.700 | 6.700 | 6.700 | 0.000 | 6.700 | 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 | 100 % |
| B-Factor: | 45.508 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.021 | 378.000 |
| % Hydrophobic | % Polar |
|---|---|
| 64.29 | 35.71 |
| According to VolSite | |
| HET Code: | 2XA |
|---|---|
| Formula: | C22H20ClNO2S |
| Molecular weight: | 397.918 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 63.91 % |
| Polar Surface area: | 93.07 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 18.3017 | 10.4477 | -74.5133 |
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 |
| N | OE2 | GLU- 116 | 4 | 0 | Ionic (Ligand Cationic) |
| CB | CG | GLU- 116 | 4.04 | 0 | Hydrophobic |
| CAD | CB | GLU- 116 | 4.03 | 0 | Hydrophobic |
| CAH | CB | GLU- 116 | 3.31 | 0 | Hydrophobic |
| N | O | GLY- 117 | 2.91 | 160.64 | H-Bond (Ligand Donor) |
| CAQ | CG | ARG- 119 | 3.71 | 0 | Hydrophobic |
| CAW | CD | ARG- 119 | 3.46 | 0 | Hydrophobic |
| CAJ | CB | TRP- 127 | 4.08 | 0 | Hydrophobic |
| CAP | CB | ALA- 133 | 3.89 | 0 | Hydrophobic |
| CAH | CG2 | ILE- 136 | 4.36 | 0 | Hydrophobic |
| CL | CG2 | ILE- 136 | 4.13 | 0 | Hydrophobic |
| CAN | CG | PRO- 137 | 4.38 | 0 | Hydrophobic |
| CAJ | CB | PRO- 137 | 3.72 | 0 | Hydrophobic |
| CL | CD2 | LEU- 160 | 4.03 | 0 | Hydrophobic |
| CAL | CZ | TYR- 211 | 3.44 | 0 | Hydrophobic |
| CAF | CB | LEU- 214 | 4.46 | 0 | Hydrophobic |
| CL | CD2 | LEU- 214 | 3.96 | 0 | Hydrophobic |
| CAH | CD1 | LEU- 214 | 4.09 | 0 | Hydrophobic |
| CAE | CD1 | LEU- 214 | 4.1 | 0 | Hydrophobic |
| CAG | CB | LEU- 214 | 3.8 | 0 | Hydrophobic |
| CAL | CG | GLU- 215 | 3.68 | 0 | Hydrophobic |
| CAM | CB | ALA- 218 | 4.16 | 0 | Hydrophobic |
| CL | CD2 | PHE- 239 | 4.1 | 0 | Hydrophobic |
