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
2004-10-20
| Name: | Troponin C, slow skeletal and cardiac muscles |
|---|---|
| ID: | TNNC1_HUMAN |
| AC: | P63316 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| E | 33 % |
| F | 67 % |
| B-Factor: | 49.639 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.765 | 897.750 |
| % Hydrophobic | % Polar |
|---|---|
| 69.92 | 30.08 |
| According to VolSite | |
| HET Code: | TFP |
|---|---|
| Formula: | C21H25F3N3S |
| Molecular weight: | 408.503 g/mol |
| DrugBank ID: | DB00831 |
| Buried Surface Area: | 45.99 % |
| Polar Surface area: | 36.22 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 17.583 | 29.3067 | 36.575 |
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 |
| N2 | OE1 | GLU- 19 | 3.36 | 0 | Ionic (Ligand Cationic) |
| C10 | CB | GLU- 19 | 3.69 | 0 | Hydrophobic |
| C9 | CB | ALA- 23 | 4.14 | 0 | Hydrophobic |
| C3 | CG | MET- 45 | 3.83 | 0 | Hydrophobic |
| C7 | CE | MET- 45 | 4.24 | 0 | Hydrophobic |
| C14 | CE | MET- 45 | 3.52 | 0 | Hydrophobic |
| C4 | CE | MET- 45 | 3.49 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 48 | 4.46 | 0 | Hydrophobic |
| S | CD1 | LEU- 48 | 3.77 | 0 | Hydrophobic |
| C8 | CB | LEU- 48 | 4.24 | 0 | Hydrophobic |
| C12 | CG | GLN- 50 | 4.48 | 0 | Hydrophobic |
| C8 | CG | GLN- 50 | 3.47 | 0 | Hydrophobic |
| C14 | CE | MET- 60 | 4.35 | 0 | Hydrophobic |
| F2 | CE | MET- 60 | 3.67 | 0 | Hydrophobic |
| F3 | CG | MET- 80 | 3.35 | 0 | Hydrophobic |
| F1 | CE | MET- 81 | 3.33 | 0 | Hydrophobic |
| F2 | CB | SER- 84 | 3.94 | 0 | Hydrophobic |
