Name | Binding score (kcal/mol) | Distance (A°) | Type | From | From chemistry | To | To chemistry |
---|---|---|---|---|---|---|---|
Complex 2 | − 5.55 | 2.4406 | Conventional hydrogen bond | A: HIS37 | H-donor | LIGAND 2: S | H-acceptor |
2.0507 | Conventional hydrogen bond | C: HIS37 | H-donor | LIGAND 2: O | H-acceptor | ||
2.2368 | Conventional hydrogen bond | C: 3081 | H-donor | LIGAND 2: N | H-acceptor | ||
2.4815 | Conventional hydrogen bond; halogen (fluorine) | C: 3081 | H-donor; halogen acceptor | LIGAND 2: F | H-acceptor; halogen | ||
4.53254 | Î -sulfur | LIGAND 2:S | Sulfur | C: HIS37 | Î -orbitals | ||
5.88837 | Î -sulfur | LIGAND 2:S | Sulfur | D: HIS37 | Î -orbitals | ||
4.42545 | Î -sulfur | LIGAND 2:S | Sulfur | A: HIS37 | Î -orbitals | ||
4.2498 | Hydrophobic: amide-Ï€ stacked type | A:ILE33: C, O; GLY34:N | Amide | LIGAND: S | Î -orbitals | ||
Complex 3 | − 5.35 | 2.96974 | Conventional hydrogen bond; halogen (fluorine) | A: GLY34 | H-donor; halogen acceptor | LIGAND 3: F | H-acceptor; halogen |
2.38373 | Conventional hydrogen bond | B: HIS37 | H-donor | LIGAND 3: S | H-acceptor | ||
2.2347 | Conventional hydrogen bond | C: 3081 | H-donor | LIGAND 3: N | H-acceptor | ||
2.03319 | Conventional hydrogen bond | D: HIS37 | H-donor | LIGAND 3: O | H-acceptor | ||
2.81242 | Halogen (fluorine) | A: ALA30: O | Halogen acceptor | LIGAND: F | Halogen | ||
3.2736 | Sulfur-X | LIGAND 3:S | Sulfur | B:HIS37 | O, N, S | ||
5.86369 | Î -sulfur | LIGAND 3:S | Sulfur | A: HIS37 | Î -orbitals | ||
4.58675 | Î -sulfur | LIGAND 3:S | Sulfur | D:HIS37 | Î -orbitals | ||
4.34348 | Î -sulfur | LIGAND 3:S | Sulfur | B: HIS37 | Î -orbitals | ||
4.23582 | Hydrophobic: amide-Ï€ stacked type | B: ILE33: C, O; GLY34: N | Amide | LIGAND: 3 | Î -orbitals | ||
5.28628 | Hydrophobic: Î -alkyl | LIGAND: 3 | Î -orbitals | B: ILE33 | Alkyl | ||
Complex 8 | − 5.22 | 2.59672 | Conventional hydrogen bond | A: HIS37 | H-donor | LIGAND 8: O | H-acceptor |
3.96007 | Π-sigma | LIGAND 8: C | C–H | B: HIS37 | Π-orbitals | ||
4.30161 | Î -sulfur | LIGAND 8:S | Sulfur | B: HIS37 | Î -orbitals | ||
5.97967 | Î -sulfur | LIGAND 8:S | Sulfur | C: HIS37 | Î -orbitals | ||
3.76195 | Hydrophobic | Î -Ï€ stacked | LIGAND 8 | Î -orbitals | LIGAND 8 | ||
Amantadine complex (standard drug) | − 4.8 | 3.79824 | Carbon–hydrogen bond | D: GLY34: CA | H-acceptor | Amantadine | H-acceptor |
5.03056 | Hydrophobic (Î -alkyl) | B: HIS37 | Alkyl | Amantadine | Alkyl | ||
5.3256 | Hydrophobic(Î -alkyl) | C: HIS37 | Alkyl | Amantadine | Alkyl | ||
5.03507 | Hydrophobic(Î -alkyl) | C: HIS37 | Alkyl | Amantadine | Alkyl |