sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2009-10-26
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.840 | 7.090 | 6.970 | 0.260 | 7.590 | 7 |
| 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: | 22.360 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.894 | 351.000 |
| % Hydrophobic | % Polar |
|---|---|
| 60.58 | 39.42 |
| According to VolSite | |
| HET Code: | ZZD |
|---|---|
| Formula: | C22H21NO2S |
| Molecular weight: | 363.473 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.32 % |
| 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 |
|---|---|---|
| -23.5485 | -12.6584 | 72.443 |
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 | OE1 | GLU- 116 | 3.22 | 155.75 | H-Bond (Ligand Donor) |
| N | OE1 | GLU- 116 | 3.22 | 0 | Ionic (Ligand Cationic) |
| CB | CB | GLU- 116 | 4.49 | 0 | Hydrophobic |
| CAF | CG | GLU- 116 | 4.4 | 0 | Hydrophobic |
| CAK | CB | GLU- 116 | 3.78 | 0 | Hydrophobic |
| N | O | GLY- 117 | 2.67 | 158.03 | H-Bond (Ligand Donor) |
| CAP | CG | ARG- 119 | 3.74 | 0 | Hydrophobic |
| CAJ | CD | ARG- 119 | 3.75 | 0 | Hydrophobic |
| CAN | CG | ARG- 119 | 3.68 | 0 | Hydrophobic |
| CAE | CB | TRP- 127 | 4.28 | 0 | Hydrophobic |
| CAE | CB | ALA- 133 | 3.77 | 0 | Hydrophobic |
| CAK | CG2 | ILE- 136 | 4.11 | 0 | Hydrophobic |
| CAJ | CG | PRO- 137 | 4.31 | 0 | Hydrophobic |
| CAI | CB | PRO- 137 | 3.36 | 0 | Hydrophobic |
| CAM | CB | LEU- 214 | 4.21 | 0 | Hydrophobic |
| CAF | CD2 | LEU- 214 | 3.94 | 0 | Hydrophobic |
| CAK | CD1 | LEU- 214 | 4.02 | 0 | Hydrophobic |
| CAL | CB | LEU- 214 | 3.52 | 0 | Hydrophobic |
| CAO | CD1 | LEU- 214 | 3.75 | 0 | Hydrophobic |
| CAG | CB | GLU- 215 | 3.85 | 0 | Hydrophobic |
| CAD | CG | GLU- 215 | 4.41 | 0 | Hydrophobic |
| CAR | CB | ALA- 218 | 4.21 | 0 | Hydrophobic |
