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
2006-11-30
| 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: | 0.392 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.149 | 327.375 |
| % Hydrophobic | % Polar |
|---|---|
| 52.58 | 47.42 |
| According to VolSite | |
| HET Code: | LI0 |
|---|---|
| Formula: | C36H40N4O6S2 |
| Molecular weight: | 688.856 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 47.99 % |
| Polar Surface area: | 167.23 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 13 |
| X | Y | Z |
|---|---|---|
| 3.02981 | 7.0515 | 3.82844 |
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 |
| C19 | CB | ALA- 97 | 4.25 | 0 | Hydrophobic |
| S1 | CB | GLU- 100 | 3.8 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 101 | 3.67 | 0 | Aromatic Face/Face |
| C19 | CB | PHE- 101 | 3.82 | 0 | Hydrophobic |
| C1 | CE2 | TYR- 105 | 3.7 | 0 | Hydrophobic |
| C5 | CD2 | TYR- 105 | 3.45 | 0 | Hydrophobic |
| C7 | CZ | TYR- 105 | 3.29 | 0 | Hydrophobic |
| C30 | CB | ALA- 108 | 3.76 | 0 | Hydrophobic |
| C31 | CG | LEU- 112 | 3.9 | 0 | Hydrophobic |
| C36 | CD1 | LEU- 112 | 3.29 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 134 | 3.51 | 0 | Hydrophobic |
| C33 | CD2 | LEU- 134 | 4.33 | 0 | Hydrophobic |
| C31 | CG | LEU- 134 | 3.74 | 0 | Hydrophobic |
| C12 | CB | TRP- 141 | 4.19 | 0 | Hydrophobic |
| O3 | N | GLY- 142 | 3.1 | 142.83 | H-Bond (Protein Donor) |
| C4 | CG | ARG- 143 | 4.26 | 0 | Hydrophobic |
| C8 | CD | ARG- 143 | 3.71 | 0 | Hydrophobic |
| C9 | CG | ARG- 143 | 3.52 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 145 | 4.19 | 0 | Hydrophobic |
| C23 | CB | VAL- 145 | 4.19 | 0 | Hydrophobic |
| C24 | CG2 | VAL- 145 | 3.48 | 0 | Hydrophobic |
| C14 | CB | TYR- 199 | 4.46 | 0 | Hydrophobic |
| C25 | CD1 | TYR- 199 | 3.61 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 199 | 3.58 | 0 | Aromatic Face/Face |
