sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.500 Å
X-ray
2011-09-29
| Name: | Glycylpeptide N-tetradecanoyltransferase |
|---|---|
| ID: | Q4Q5S8_LEIMA |
| AC: | Q4Q5S8 |
| Organism: | Leishmania major |
| Reign: | Eukaryota |
| TaxID: | 5664 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 15.424 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | CL |
| Ligandability | Volume (Å3) |
|---|---|
| 1.002 | 1599.750 |
| % Hydrophobic | % Polar |
|---|---|
| 51.27 | 48.73 |
| According to VolSite | |
| HET Code: | QMI |
|---|---|
| Formula: | C12H12BrCl2N3O2S |
| Molecular weight: | 413.118 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.54 % |
| Polar Surface area: | 72.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 27.9293 | 5.21614 | 14.0405 |
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 |
| CAQ | CG1 | VAL- 81 | 4.46 | 0 | Hydrophobic |
| CAR | CB | ASP- 83 | 3.71 | 0 | Hydrophobic |
| CAQ | CB | PHE- 88 | 4.4 | 0 | Hydrophobic |
| CAS | CB | PHE- 88 | 4.27 | 0 | Hydrophobic |
| CLI | CZ | PHE- 90 | 3.69 | 0 | Hydrophobic |
| CAQ | CD1 | PHE- 90 | 3.57 | 0 | Hydrophobic |
| BRU | CE1 | TYR- 217 | 3.33 | 0 | Hydrophobic |
| CLI | CE2 | TYR- 217 | 4 | 0 | Hydrophobic |
| CAB | CZ | TYR- 217 | 3.29 | 0 | Hydrophobic |
| CAS | CE2 | PHE- 232 | 3.95 | 0 | Hydrophobic |
| NAN | OG | SER- 330 | 2.81 | 159.91 | H-Bond (Protein Donor) |
| CAS | CB | SER- 330 | 4.08 | 0 | Hydrophobic |
| CAS | CD1 | LEU- 341 | 3.79 | 0 | Hydrophobic |
| CLI | CE2 | TYR- 345 | 3.82 | 0 | Hydrophobic |
| OAT | O | HOH- 2170 | 3.03 | 179.97 | H-Bond (Protein Donor) |
