sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
Å
NMR
2005-02-08
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.600 | 6.310 | 6.050 | 0.730 | 7.440 | 7 |
| Name: | Bcl-2-like protein 1 |
|---|---|
| ID: | B2CL1_HUMAN |
| AC: | Q07817 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 0.837 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.843 | 604.125 |
| % Hydrophobic | % Polar |
|---|---|
| 55.31 | 44.69 |
| According to VolSite | |
| HET Code: | N3B |
|---|---|
| Formula: | C27H22FN3O5S2 |
| Molecular weight: | 551.609 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 47.91 % |
| Polar Surface area: | 154.76 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| 9.47979 | -4.36237 | -3.26326 |
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 |
| S32 | CB | GLU- 100 | 4.03 | 0 | Hydrophobic |
| C37 | CD1 | PHE- 101 | 3.16 | 0 | Hydrophobic |
| C35 | CB | PHE- 101 | 3.74 | 0 | Hydrophobic |
| C9 | CE2 | TYR- 105 | 3.18 | 0 | Hydrophobic |
| C3 | CB | ALA- 108 | 3.49 | 0 | Hydrophobic |
| F7 | CD1 | PHE- 109 | 4.03 | 0 | Hydrophobic |
| F7 | CD1 | LEU- 112 | 3.97 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 134 | 3.71 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 134 | 3.66 | 0 | Hydrophobic |
| O25 | N | GLY- 142 | 3.18 | 156.96 | H-Bond (Protein Donor) |
| C13 | CG | ARG- 143 | 4.25 | 0 | Hydrophobic |
| C35 | CG1 | VAL- 145 | 3.59 | 0 | Hydrophobic |
| C13 | CB | ALA- 146 | 4.39 | 0 | Hydrophobic |
| C30 | CD2 | TYR- 199 | 4.27 | 0 | Hydrophobic |
| C21 | CE2 | TYR- 199 | 3.18 | 0 | Hydrophobic |
