Fluorine in PDB 8fiu: Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold

The structure of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold, PDB code: 8fiu was solved by R.T.Nolte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.18 / 1.56
Space group	P 6
Cell size a, b, c (Å), α, β, γ (°)	156.197, 156.197, 56.224, 90, 90, 120
R / Rfree (%)	16.1 / 19.4

The structure of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold (pdb code 8fiu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold, PDB code: 8fiu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:22.4 occ:1.00 F25 A:Y05304 0.0 22.4 1.0 C24 A:Y05304 1.3 19.0 1.0 C26 A:Y05304 2.4 21.9 1.0 C23 A:Y05304 2.4 18.7 1.0 H85 A:Y05304 2.5 26.3 1.0 H84 A:Y05304 2.6 22.5 1.0 HB3 A:MET66 2.6 28.4 1.0 HG3 A:MET66 2.8 29.0 1.0 F48 A:Y05304 2.9 27.3 1.0 HB3 A:LEU56 3.0 24.1 1.0 CG A:MET66 3.2 24.1 1.0 O A:LEU56 3.2 20.8 1.0 SD A:MET66 3.2 24.7 1.0 CB A:MET66 3.3 23.6 1.0 C27 A:Y05304 3.6 24.9 1.0 C22 A:Y05304 3.6 19.5 1.0 F47 A:Y05304 3.6 27.3 1.0 C A:LEU56 3.6 21.0 1.0 HA A:ASN57 3.7 24.3 1.0 C46 A:Y05304 3.8 28.3 1.0 CB A:LEU56 3.8 20.1 1.0 HB2 A:MET66 4.0 28.4 1.0 HB2 A:LEU56 4.1 24.1 1.0 C29 A:Y05304 4.1 22.5 1.0 HG2 A:MET66 4.1 29.0 1.0 HA A:MET66 4.2 25.8 1.0 N A:ASN57 4.2 20.7 1.0 CA A:LEU56 4.2 20.0 1.0 HE22 A:GLN63 4.2 27.6 1.0 HA A:LEU56 4.3 24.1 1.0 CA A:MET66 4.3 21.4 1.0 CA A:ASN57 4.4 20.2 1.0 OD1 A:ASN57 4.4 22.0 1.0 HD13 A:LEU56 4.5 32.3 1.0 HB A:VAL59 4.6 29.0 1.0 C44 A:Y05304 4.6 25.5 1.0 HD23 A:LEU69 4.7 31.0 1.0 HD22 A:LEU56 4.7 27.1 1.0 H45 A:Y05304 4.7 30.7 1.0 F28 A:Y05304 4.7 25.0 1.0 H A:ASN57 4.8 24.9 1.0 O A:MET66 4.8 22.6 1.0 H88 A:Y05304 4.8 27.2 1.0 C21 A:Y05304 4.9 22.4 1.0 H83 A:Y05304 4.9 27.0 1.0 C A:MET66 4.9 23.5 1.0 CE A:MET66 4.9 25.9 1.0 NE2 A:GLN63 4.9 23.0 1.0 H87 A:Y05304 4.9 23.1 1.0 CG A:LEU56 5.0 22.4 1.0

Fluorine binding site 2 out of 18 in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:25.0 occ:1.00 F28 A:Y05304 0.0 25.0 1.0 C27 A:Y05304 1.4 24.9 1.0 C26 A:Y05304 2.3 21.9 1.0 C29 A:Y05304 2.4 22.5 1.0 H85 A:Y05304 2.5 26.3 1.0 H86 A:Y05304 2.5 27.1 1.0 HD12 A:ILE73 2.5 27.8 1.0 HG3 A:LYS70 2.7 38.5 1.0 HG A:LEU69 2.8 35.0 1.0 HB3 A:LEU69 3.0 28.0 1.0 HA A:LYS70 3.0 28.7 1.0 HG2 A:LYS70 3.0 38.5 1.0 N A:LYS70 3.2 22.5 1.0 CG A:LYS70 3.2 32.0 1.0 CD1 A:ILE73 3.2 23.2 1.0 HD11 A:ILE73 3.2 27.8 1.0 HD13 A:LEU56 3.3 32.3 1.0 H A:LYS70 3.3 27.1 1.0 CA A:LYS70 3.5 23.9 1.0 HD13 A:ILE73 3.5 27.8 1.0 CG A:LEU69 3.5 29.1 1.0 C A:LEU69 3.6 21.4 1.0 CB A:LEU69 3.6 23.3 1.0 C22 A:Y05304 3.6 19.5 1.0 C24 A:Y05304 3.6 19.0 1.0 HD23 A:LEU69 3.7 31.0 1.0 O A:MET66 3.7 22.6 1.0 CB A:LYS70 3.9 24.6 1.0 O A:LEU69 4.1 24.1 1.0 CD2 A:LEU69 4.1 25.8 1.0 C23 A:Y05304 4.2 18.7 1.0 CD1 A:LEU56 4.2 26.8 1.0 CA A:LEU69 4.2 22.3 1.0 HD12 A:LEU56 4.3 32.3 1.0 HD21 A:LEU69 4.4 31.0 1.0 F47 A:Y05304 4.4 27.3 1.0 HB2 A:LEU69 4.4 28.0 1.0 HB2 A:LYS70 4.4 29.6 1.0 HD11 A:LEU56 4.5 32.3 1.0 CG1 A:ILE73 4.6 22.9 1.0 HB3 A:LEU56 4.6 24.1 1.0 HB3 A:LYS70 4.6 29.6 1.0 CD A:LYS70 4.6 43.5 1.0 HD2 A:LYS70 4.7 52.2 1.0 HG13 A:ILE73 4.7 27.6 1.0 H94 A:Y05304 4.7 29.7 1.0 HB A:ILE73 4.7 27.6 1.0 F25 A:Y05304 4.7 22.4 1.0 CD1 A:LEU69 4.7 27.2 1.0 HD12 A:LEU69 4.7 32.7 1.0 HA A:MET66 4.7 25.8 1.0 H82 A:Y05304 4.8 27.0 1.0 C21 A:Y05304 4.8 22.4 1.0 C A:MET66 4.8 23.5 1.0 HA A:LEU69 4.9 26.8 1.0 HD22 A:LEU69 4.9 31.0 1.0 C A:LYS70 4.9 26.9 1.0 C53 A:Y05304 5.0 24.7 1.0

Fluorine binding site 3 out of 18 in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:42.3 occ:1.00 F38 A:Y05304 0.0 42.3 1.0 C37 A:Y05304 1.4 32.7 1.0 F39 A:Y05304 1.9 35.6 1.0 H90 A:Y05304 2.0 39.3 1.0 C36 A:Y05304 2.3 22.0 1.0 N35 A:Y05304 2.6 23.2 1.0 C40 A:Y05304 3.6 23.1 1.0 N34 A:Y05304 4.0 24.0 1.0 O A:HOH593 4.1 48.4 1.0 C49 A:Y05304 4.4 20.3 1.0 C41 A:Y05304 4.7 25.7 1.0 O A:HOH452 4.8 33.2 1.0 H89 A:Y05304 4.8 27.2 1.0 H42 A:Y05304 5.0 30.9 1.0

Fluorine binding site 4 out of 18 in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:35.6 occ:1.00 F39 A:Y05304 0.0 35.6 1.0 C37 A:Y05304 1.3 32.7 1.0 F38 A:Y05304 1.9 42.3 1.0 H90 A:Y05304 1.9 39.3 1.0 C36 A:Y05304 2.3 22.0 1.0 C40 A:Y05304 3.0 23.1 1.0 N35 A:Y05304 3.4 23.2 1.0 C41 A:Y05304 3.5 25.7 1.0 H42 A:Y05304 3.7 30.9 1.0 O A:HOH452 4.2 33.2 1.0 C49 A:Y05304 4.2 20.3 1.0 H92 A:Y05304 4.2 30.3 1.0 C43 A:Y05304 4.3 25.2 1.0 N34 A:Y05304 4.4 24.0 1.0 H91 A:Y05304 4.8 30.3 1.0 C44 A:Y05304 5.0 25.5 1.0

Fluorine binding site 5 out of 18 in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:27.3 occ:1.00 F47 A:Y05304 0.0 27.3 1.0 C46 A:Y05304 1.3 28.3 1.0 HD2 A:LYS70 1.9 52.2 1.0 F48 A:Y05304 2.1 27.3 1.0 C49 A:Y05304 2.3 20.3 1.0 C44 A:Y05304 2.3 25.5 1.0 H45 A:Y05304 2.5 30.7 1.0 CD A:LYS70 2.8 43.5 1.0 HG3 A:LYS70 2.8 38.5 1.0 N34 A:Y05304 3.2 24.0 1.0 C24 A:Y05304 3.2 19.0 1.0 HD3 A:LYS70 3.2 52.2 1.0 CG A:LYS70 3.2 32.0 1.0 C31 A:Y05304 3.3 22.4 1.0 C26 A:Y05304 3.3 21.9 1.0 C40 A:Y05304 3.3 23.1 1.0 O32 A:Y05304 3.4 25.1 1.0 C41 A:Y05304 3.4 25.7 1.0 C23 A:Y05304 3.4 18.7 1.0 HB3 A:MET66 3.5 28.4 1.0 HZ2 A:LYS70 3.5 31.4 1.0 C33 A:Y05304 3.6 22.7 1.0 H88 A:Y05304 3.6 27.2 1.0 HG2 A:LYS70 3.6 38.5 1.0 F25 A:Y05304 3.6 22.4 1.0 C27 A:Y05304 3.6 24.9 1.0 H85 A:Y05304 3.7 26.3 1.0 C43 A:Y05304 3.7 25.2 1.0 C22 A:Y05304 3.7 19.5 1.0 N30 A:Y05304 3.8 19.2 1.0 C29 A:Y05304 3.8 22.5 1.0 CE A:LYS70 3.8 43.9 1.0 H84 A:Y05304 3.9 22.5 1.0 H42 A:Y05304 4.0 30.9 1.0 H92 A:Y05304 4.0 30.3 1.0 O A:MET66 4.0 22.6 1.0 HE3 A:LYS70 4.0 52.8 1.0 NZ A:LYS70 4.1 26.1 1.0 H20 A:Y05304 4.1 23.6 1.0 H87 A:Y05304 4.2 23.1 1.0 HZ3 A:LYS70 4.3 31.4 1.0 N35 A:Y05304 4.3 23.2 1.0 HA A:GLN67 4.4 27.1 1.0 C19 A:Y05304 4.4 19.6 1.0 C36 A:Y05304 4.4 22.0 1.0 H91 A:Y05304 4.4 30.3 1.0 CB A:MET66 4.4 23.6 1.0 C A:MET66 4.4 23.5 1.0 H86 A:Y05304 4.4 27.1 1.0 F28 A:Y05304 4.4 25.0 1.0 H89 A:Y05304 4.5 27.2 1.0 CB A:LYS70 4.6 24.6 1.0 HB2 A:LYS70 4.6 29.6 1.0 HB2 A:MET66 4.6 28.4 1.0 C21 A:Y05304 4.7 22.4 1.0 HE2 A:LYS70 4.7 52.8 1.0 HZ1 A:LYS70 4.9 31.4 1.0 N A:GLN67 4.9 22.9 1.0 CA A:MET66 5.0 21.4 1.0

Fluorine binding site 6 out of 18 in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:27.3 occ:1.00 F48 A:Y05304 0.0 27.3 1.0 C46 A:Y05304 1.3 28.3 1.0 F47 A:Y05304 2.1 27.3 1.0 C49 A:Y05304 2.3 20.3 1.0 C44 A:Y05304 2.4 25.5 1.0 H92 A:Y05304 2.8 30.3 1.0 HB3 A:MET66 2.9 28.4 1.0 F25 A:Y05304 2.9 22.4 1.0 H45 A:Y05304 3.0 30.7 1.0 C43 A:Y05304 3.0 25.2 1.0 H88 A:Y05304 3.1 27.2 1.0 N34 A:Y05304 3.2 24.0 1.0 C24 A:Y05304 3.3 19.0 1.0 C40 A:Y05304 3.4 23.1 1.0 C33 A:Y05304 3.5 22.7 1.0 C41 A:Y05304 3.5 25.7 1.0 OE1 A:GLN63 3.6 25.3 1.0 C23 A:Y05304 3.7 18.7 1.0 H84 A:Y05304 3.7 22.5 1.0 HB2 A:MET66 3.7 28.4 1.0 CB A:MET66 3.7 23.6 1.0 H91 A:Y05304 3.8 30.3 1.0 HG3 A:MET66 3.9 29.0 1.0 HD2 A:LYS70 3.9 52.2 1.0 HE22 A:GLN63 4.0 27.6 1.0 C31 A:Y05304 4.0 22.4 1.0 C26 A:Y05304 4.0 21.9 1.0 H85 A:Y05304 4.3 26.3 1.0 CD A:GLN63 4.3 21.6 1.0 N35 A:Y05304 4.4 23.2 1.0 H89 A:Y05304 4.4 27.2 1.0 H42 A:Y05304 4.4 30.9 1.0 C36 A:Y05304 4.4 22.0 1.0 CG A:MET66 4.4 24.1 1.0 H87 A:Y05304 4.4 23.1 1.0 N30 A:Y05304 4.5 19.2 1.0 OD1 A:ASN57 4.5 22.0 1.0 NE2 A:GLN63 4.5 23.0 1.0 C22 A:Y05304 4.6 19.5 1.0 O32 A:Y05304 4.7 25.1 1.0 HA A:ASN57 4.7 24.3 1.0 HG3 A:LYS70 4.8 38.5 1.0 CD A:LYS70 4.8 43.5 1.0 C A:MET66 4.9 23.5 1.0 CA A:MET66 4.9 21.4 1.0 C27 A:Y05304 4.9 24.9 1.0 O A:MET66 5.0 22.6 1.0

Fluorine binding site 7 out of 18 in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ B:F303 b:22.6 occ:1.00 F25 B:Y05303 0.0 22.6 1.0 C24 B:Y05303 1.3 20.9 1.0 C23 B:Y05303 2.3 19.1 1.0 C26 B:Y05303 2.4 23.0 1.0 H84 B:Y05303 2.5 22.9 1.0 HB3 B:MET66 2.6 27.4 1.0 H85 B:Y05303 2.6 27.6 1.0 F48 B:Y05303 2.9 27.8 1.0 HB3 B:LEU56 2.9 26.0 1.0 HG3 B:MET66 3.0 27.4 1.0 SD B:MET66 3.3 23.7 1.0 O B:LEU56 3.3 21.7 1.0 CG B:MET66 3.3 22.8 1.0 CB B:MET66 3.3 22.8 1.0 F47 B:Y05303 3.5 27.3 1.0 C22 B:Y05303 3.6 20.4 1.0 O A:HOH503 3.6 22.5 1.0 C27 B:Y05303 3.6 26.1 1.0 C B:LEU56 3.7 20.9 1.0 C46 B:Y05303 3.7 25.3 1.0 HA B:ASN57 3.7 25.4 1.0 CB B:LEU56 3.8 21.6 1.0 HB2 B:MET66 4.0 27.4 1.0 HB2 B:LEU56 4.0 26.0 1.0 C29 B:Y05303 4.1 23.9 1.0 HA B:MET66 4.2 25.2 1.0 HE22 B:GLN63 4.2 27.0 1.0 HG2 B:MET66 4.2 27.4 1.0 N B:ASN57 4.3 20.7 1.0 CA B:LEU56 4.3 21.6 1.0 HH12 A:ARG173 4.4 32.5 1.0 CA B:MET66 4.4 20.9 1.0 OD1 B:ASN57 4.4 23.3 1.0 HA B:LEU56 4.5 26.0 1.0 CA B:ASN57 4.5 21.1 1.0 HD13 B:LEU56 4.6 31.4 1.0 C44 B:Y05303 4.6 26.6 1.0 HD23 B:LEU69 4.6 32.0 1.0 HB B:VAL59 4.6 30.9 1.0 H88 B:Y05303 4.6 27.6 1.0 HD22 B:LEU56 4.6 24.5 1.0 H45 B:Y05303 4.6 32.0 1.0 NH1 A:ARG173 4.7 27.1 1.0 HH11 A:ARG173 4.7 32.5 1.0 F28 B:Y05303 4.7 24.7 1.0 O B:MET66 4.8 23.7 1.0 H B:ASN57 4.8 24.9 1.0 C21 B:Y05303 4.8 22.3 1.0 H83 B:Y05303 4.9 26.8 1.0 CE B:MET66 4.9 28.8 1.0 H87 B:Y05303 4.9 25.6 1.0 C B:MET66 4.9 23.1 1.0 NE2 B:GLN63 5.0 22.5 1.0 CG B:LEU56 5.0 21.2 1.0 C49 B:Y05303 5.0 21.8 1.0

Fluorine binding site 8 out of 18 in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ B:F303 b:24.7 occ:1.00 F28 B:Y05303 0.0 24.7 1.0 C27 B:Y05303 1.3 26.1 1.0 C26 B:Y05303 2.3 23.0 1.0 C29 B:Y05303 2.4 23.9 1.0 H85 B:Y05303 2.5 27.6 1.0 HD12 B:ILE73 2.5 28.3 1.0 H86 B:Y05303 2.5 28.8 1.0 HG3 B:LYS70 2.7 35.8 1.0 HG B:LEU69 2.8 34.9 1.0 HB3 B:LEU69 3.0 31.2 1.0 HG2 B:LYS70 3.0 35.8 1.0 HA B:LYS70 3.0 28.3 1.0 N B:LYS70 3.2 23.1 1.0 HD11 B:ILE73 3.2 28.3 1.0 CG B:LYS70 3.2 29.8 1.0 CD1 B:ILE73 3.2 23.6 1.0 H B:LYS70 3.2 27.8 1.0 HD13 B:LEU56 3.4 31.4 1.0 HD23 B:LEU69 3.4 32.0 1.0 CA B:LYS70 3.5 23.6 1.0 CG B:LEU69 3.5 29.1 1.0 C B:LEU69 3.6 23.5 1.0 C24 B:Y05303 3.6 20.9 1.0 C22 B:Y05303 3.6 20.4 1.0 CB B:LEU69 3.6 26.0 1.0 HD13 B:ILE73 3.6 28.3 1.0 O B:MET66 3.7 23.7 1.0 CB B:LYS70 3.9 28.8 1.0 CD2 B:LEU69 3.9 26.6 1.0 O B:LEU69 4.1 22.0 1.0 C23 B:Y05303 4.1 19.1 1.0 CA B:LEU69 4.2 22.7 1.0 CD1 B:LEU56 4.3 26.1 1.0 HD21 B:LEU69 4.3 32.0 1.0 HD12 B:LEU56 4.4 31.4 1.0 F47 B:Y05303 4.4 27.3 1.0 HB2 B:LYS70 4.4 34.6 1.0 HB2 B:LEU69 4.5 31.2 1.0 CG1 B:ILE73 4.5 22.7 1.0 HG13 B:ILE73 4.5 27.3 1.0 CD B:LYS70 4.6 39.4 1.0 HD2 B:LYS70 4.6 47.4 1.0 HD11 B:LEU56 4.6 31.4 1.0 HB3 B:LYS70 4.6 34.6 1.0 HB B:ILE73 4.7 26.8 1.0 H94 B:Y05303 4.7 31.2 1.0 HA B:MET66 4.7 25.2 1.0 F25 B:Y05303 4.7 22.6 1.0 HB3 B:LEU56 4.7 26.0 1.0 CD1 B:LEU69 4.8 30.5 1.0 HD22 B:LEU69 4.8 32.0 1.0 C B:MET66 4.8 23.1 1.0 HD12 B:LEU69 4.8 36.6 1.0 H82 B:Y05303 4.8 26.8 1.0 C21 B:Y05303 4.8 22.3 1.0 HA B:LEU69 4.8 27.3 1.0 C B:LYS70 4.9 24.6 1.0 HB3 B:MET66 5.0 27.4 1.0 C53 B:Y05303 5.0 25.9 1.0

Fluorine binding site 9 out of 18 in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ B:F303 b:40.8 occ:1.00 F38 B:Y05303 0.0 40.8 1.0 C37 B:Y05303 1.4 38.8 1.0 H90 B:Y05303 1.9 46.6 1.0 F39 B:Y05303 2.0 45.3 1.0 HD3 A:LYS182 2.3 44.7 1.0 C36 B:Y05303 2.4 21.6 1.0 HA A:ARG173 2.7 30.2 1.0 HZ3 A:LYS182 2.8 43.2 1.0 N35 B:Y05303 2.9 23.8 1.0 CD A:LYS182 3.0 37.2 1.0 HD2 A:LYS182 3.1 44.7 1.0 O A:HOH433 3.1 38.5 1.0 HG A:LEU172 3.1 37.0 1.0 HZ2 A:LYS182 3.3 43.2 1.0 NZ A:LYS182 3.3 36.2 1.0 CA A:ARG173 3.5 25.1 1.0 HD2 A:ARG173 3.5 36.3 1.0 O A:LEU172 3.5 28.7 1.0 C40 B:Y05303 3.6 24.4 1.0 N A:ARG173 3.6 25.9 1.0 C A:LEU172 3.7 29.4 1.0 CE A:LYS182 3.8 35.4 1.0 HE22 A:GLN179 3.8 75.0 1.0 HB3 A:LEU172 3.9 36.5 1.0 HB3 A:LYS182 4.0 42.4 1.0 CG A:LEU172 4.0 30.8 1.0 H A:ARG173 4.0 31.1 1.0 HD23 A:LEU172 4.1 38.0 1.0 HB2 A:ARG173 4.1 35.8 1.0 N34 B:Y05303 4.1 25.8 1.0 HZ1 A:LYS182 4.1 43.2 1.0 HE2 A:LYS182 4.2 42.2 1.0 CG A:LYS182 4.3 37.1 1.0 CB A:ARG173 4.3 29.8 1.0 CB A:LEU172 4.3 30.4 1.0 CD A:ARG173 4.4 30.2 1.0 C49 B:Y05303 4.5 21.8 1.0 CD2 A:LEU172 4.5 31.6 1.0 C A:ARG173 4.5 29.3 1.0 HD1 A:TYR169 4.5 33.3 1.0 CB A:LYS182 4.5 35.5 1.0 NE2 A:GLN179 4.5 62.5 1.0 HE3 A:LYS182 4.6 42.2 1.0 HD3 A:ARG173 4.6 36.3 1.0 OE1 A:GLN179 4.6 49.2 1.0 CA A:LEU172 4.6 30.4 1.0 C41 B:Y05303 4.6 28.7 1.0 HG2 A:LYS182 4.6 44.6 1.0 HB2 A:LYS182 4.7 42.4 1.0 HD21 A:LEU172 4.7 38.0 1.0 O A:ARG173 4.7 28.9 1.0 O B:HOH432 4.8 30.7 1.0 CG A:ARG173 4.9 44.7 1.0 H42 B:Y05303 4.9 34.5 1.0

Fluorine binding site 10 out of 18 in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ B:F303 b:45.3 occ:1.00 F39 B:Y05303 0.0 45.3 1.0 C37 B:Y05303 1.4 38.8 1.0 H90 B:Y05303 2.0 46.6 1.0 F38 B:Y05303 2.0 40.8 1.0 C36 B:Y05303 2.3 21.6 1.0 HD1 A:TYR169 2.7 33.3 1.0 C40 B:Y05303 2.8 24.4 1.0 HD23 A:LEU172 2.8 38.0 1.0 HG A:LEU172 3.2 37.0 1.0 C41 B:Y05303 3.3 28.7 1.0 HB3 A:LEU172 3.3 36.5 1.0 H42 B:Y05303 3.3 34.5 1.0 N35 B:Y05303 3.5 23.8 1.0 CD1 A:TYR169 3.5 27.7 1.0 HD3 A:LYS182 3.6 44.7 1.0 CD2 A:LEU172 3.6 31.6 1.0 HE1 A:TYR169 3.6 32.3 1.0 O B:HOH432 3.6 30.7 1.0 CG A:LEU172 3.7 30.8 1.0 HD21 A:LEU172 3.9 38.0 1.0 HA A:ARG173 3.9 30.2 1.0 CE1 A:TYR169 4.0 26.9 1.0 CB A:LEU172 4.0 30.4 1.0 C49 B:Y05303 4.1 21.8 1.0 HB3 A:LYS182 4.1 42.4 1.0 C43 B:Y05303 4.2 27.5 1.0 N A:ARG173 4.2 25.9 1.0 H92 B:Y05303 4.2 33.1 1.0 H A:ARG173 4.3 31.1 1.0 HB2 A:ARG173 4.3 35.8 1.0 HA A:TYR169 4.4 29.0 1.0 HD22 A:LEU172 4.4 38.0 1.0 C A:LEU172 4.4 29.4 1.0 N34 B:Y05303 4.4 25.8 1.0 HB3 A:TYR169 4.4 28.2 1.0 HD2 A:ARG173 4.4 36.3 1.0 CD A:LYS182 4.5 37.2 1.0 CA A:ARG173 4.5 25.1 1.0 HD2 A:LYS182 4.5 44.7 1.0 O A:TYR169 4.5 24.5 1.0 HZ3 B:LYS70 4.6 32.7 1.0 CG A:TYR169 4.6 24.3 1.0 H91 B:Y05303 4.6 33.1 1.0 HZ3 A:LYS182 4.6 43.2 1.0 O A:LEU172 4.7 28.7 1.0 HB2 A:LEU172 4.7 36.5 1.0 C44 B:Y05303 4.8 26.6 1.0 CA A:LEU172 4.8 30.4 1.0 OE1 B:GLN67 4.8 26.8 1.0 CB A:TYR169 4.9 23.4 1.0 HD3 A:ARG173 4.9 36.3 1.0 HE22 A:GLN179 4.9 75.0 1.0 O A:HOH433 4.9 38.5 1.0 CB A:ARG173 4.9 29.8 1.0 OE1 A:GLN179 5.0 49.2 1.0 CB A:LYS182 5.0 35.5 1.0

E.P.Gillis, K.Parcella, M.Bowsher, J.H.Cook, C.Iwuagwu, B.N.Naidu, M.Patel, K.Peese, H.Huang, L.Valera, C.Wang, K.Kieltyka, D.D.Parker, J.Simmermacher, E.Arnoult, R.T.Nolte, L.Wang, J.A.Bender, D.B.Frennesson, M.Saulnier, A.X.Wang, N.A.Meanwell, M.Belema, U.Hanumegowda, S.Jenkins, M.Krystal, J.F.Kadow, M.Cockett, R.Fridell. Potent Long-Acting Inhibitors Targeting the Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold. J.Med.Chem. V. 66 1941 2023.
ISSN: ISSN 0022-2623
PubMed: 36719971
DOI: 10.1021/ACS.JMEDCHEM.2C01732