sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.250 Å
X-ray
2011-11-17
| Name: | aceDAF-12 |
|---|---|
| ID: | H0USY8_9BILA |
| AC: | H0USY8 |
| Organism: | Ancylostoma ceylanicum |
| Reign: | Eukaryota |
| TaxID: | 53326 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 8.773 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.714 | 550.125 |
| % Hydrophobic | % Polar |
|---|---|
| 66.87 | 33.13 |
| According to VolSite | |
| HET Code: | XCA |
|---|---|
| Formula: | C27H41O3 |
| Molecular weight: | 413.613 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 68.47 % |
| Polar Surface area: | 60.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -7.9533 | 19.3267 | 10.6324 |
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 |
| C24 | CE1 | PHE- 478 | 3.86 | 0 | Hydrophobic |
| C15 | CG2 | ILE- 488 | 3.9 | 0 | Hydrophobic |
| C7 | CG2 | ILE- 488 | 4.39 | 0 | Hydrophobic |
| C26 | CG2 | ILE- 491 | 4.39 | 0 | Hydrophobic |
| C24 | CG2 | ILE- 491 | 3.74 | 0 | Hydrophobic |
| C16 | CG2 | ILE- 491 | 4.42 | 0 | Hydrophobic |
| C18 | CB | MET- 492 | 3.91 | 0 | Hydrophobic |
| C26 | CB | VAL- 494 | 3.75 | 0 | Hydrophobic |
| O2 | OG1 | THR- 495 | 2.86 | 162.78 | H-Bond (Protein Donor) |
| C18 | CG | LEU- 529 | 3.79 | 0 | Hydrophobic |
| C11 | CG | LEU- 529 | 4.25 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 529 | 3.88 | 0 | Hydrophobic |
| C1 | CG2 | THR- 530 | 4.22 | 0 | Hydrophobic |
| O3 | NH2 | ARG- 532 | 2.75 | 167.91 | H-Bond (Protein Donor) |
| O2 | NH2 | ARG- 532 | 3.37 | 131.24 | H-Bond (Protein Donor) |
| O2 | NE | ARG- 532 | 2.92 | 150.38 | H-Bond (Protein Donor) |
| O3 | CZ | ARG- 532 | 3.6 | 0 | Ionic (Protein Cationic) |
| O2 | CZ | ARG- 532 | 3.57 | 0 | Ionic (Protein Cationic) |
| C21 | CG | ARG- 532 | 3.74 | 0 | Hydrophobic |
| C23 | CG | ARG- 536 | 4.4 | 0 | Hydrophobic |
| C21 | CG | ARG- 536 | 4.43 | 0 | Hydrophobic |
| C22 | CB | TRP- 544 | 3.98 | 0 | Hydrophobic |
| C15 | CE3 | TRP- 544 | 4.21 | 0 | Hydrophobic |
| C14 | CE2 | TRP- 544 | 4.12 | 0 | Hydrophobic |
| C7 | CH2 | TRP- 544 | 4.07 | 0 | Hydrophobic |
| C12 | CE2 | TRP- 544 | 4.21 | 0 | Hydrophobic |
| C9 | CZ2 | TRP- 544 | 4.25 | 0 | Hydrophobic |
| C17 | CD2 | TRP- 544 | 4.13 | 0 | Hydrophobic |
| O3 | OG1 | THR- 546 | 2.67 | 152.89 | H-Bond (Protein Donor) |
| C25 | CB | THR- 546 | 4.02 | 0 | Hydrophobic |
| C23 | CB | THR- 546 | 4.37 | 0 | Hydrophobic |
| C16 | CG2 | VAL- 555 | 4.44 | 0 | Hydrophobic |
| C4 | CZ | PHE- 560 | 3.94 | 0 | Hydrophobic |
| O1 | NE2 | GLN- 571 | 3.14 | 158.2 | H-Bond (Protein Donor) |
| C1 | CD1 | PHE- 575 | 4.26 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 664 | 3.48 | 0 | Hydrophobic |
| C19 | CZ | PHE- 682 | 4.49 | 0 | Hydrophobic |
