Fluorine in PDB 3vqe: Hiv-1 in Core Domain in Complex with [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol

The structure of Hiv-1 in Core Domain in Complex with [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol, PDB code: 3vqe was solved by J.Wielens, D.K.Chalmers, M.W.Parker, M.J.Scanlon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.83 / 1.70
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	49.460, 49.460, 103.230, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 22.2

The structure of Hiv-1 in Core Domain in Complex with [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol also contains other interesting chemical elements:

Cadmium	(Cd)	4 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Fluorine atom in the Hiv-1 in Core Domain in Complex with [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol (pdb code 3vqe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Hiv-1 in Core Domain in Complex with [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol, PDB code: 3vqe:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hiv-1 in Core Domain in Complex with [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv-1 in Core Domain in Complex with [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol within 5.0Å range: probe atom residue distance (Å) B Occ A:F1006 b:38.6 occ:1.00 F12 A:FMQ1006 0.0 38.6 1.0 C9 A:FMQ1006 1.3 36.4 1.0 C8 A:FMQ1006 2.4 36.0 1.0 C10 A:FMQ1006 2.4 37.8 1.0 CG2 A:VAL201 3.2 21.1 1.0 CG2 B:ILE204 3.3 24.7 1.0 O A:GLY197 3.4 19.9 1.0 CG B:PRO109 3.6 24.2 1.0 C7 A:FMQ1006 3.6 40.9 1.0 C11 A:FMQ1006 3.6 33.6 1.0 CD B:PRO109 3.7 22.5 1.0 O B:HOH430 3.7 31.9 1.0 CB A:VAL201 3.9 25.0 1.0 C A:GLY197 4.0 21.1 1.0 C6 A:FMQ1006 4.2 37.0 1.0 CG1 A:VAL201 4.4 26.2 1.0 CD1 B:ILE204 4.4 31.1 1.0 CB B:ILE204 4.5 24.1 1.0 CA A:GLU198 4.5 22.6 1.0 N A:GLU198 4.5 19.3 1.0 CD1 B:ILE208 4.5 39.8 1.0 N B:PRO109 4.7 20.8 1.0 CB B:PRO109 4.7 29.8 1.0 CA A:GLY197 4.8 16.6 1.0 CG1 B:ILE204 5.0 28.0 1.0

Fluorine binding site 2 out of 2 in the Hiv-1 in Core Domain in Complex with [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hiv-1 in Core Domain in Complex with [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol within 5.0Å range: probe atom residue distance (Å) B Occ B:F306 b:40.3 occ:1.00 F12 B:FMQ306 0.0 40.3 1.0 C9 B:FMQ306 1.4 36.6 1.0 C10 B:FMQ306 2.4 37.5 1.0 C8 B:FMQ306 2.4 37.5 1.0 CG2 B:VAL201 3.1 21.4 0.8 CG2 A:ILE204 3.4 24.7 1.0 O B:GLY197 3.4 19.3 1.0 CG1 B:VAL201 3.5 21.3 0.2 CD A:PRO109 3.5 21.7 1.0 CG2 B:VAL201 3.5 25.1 0.2 C11 B:FMQ306 3.6 35.1 1.0 C7 B:FMQ306 3.6 42.8 1.0 CG A:PRO109 3.7 23.4 1.0 O A:HOH1133 3.7 32.8 1.0 C B:GLY197 4.0 20.2 1.0 CB B:VAL201 4.0 24.2 0.8 CB B:VAL201 4.1 23.9 0.2 C6 B:FMQ306 4.2 39.3 1.0 N B:GLU198 4.5 18.8 1.0 CA B:GLU198 4.5 20.5 1.0 CB A:ILE204 4.6 25.2 1.0 CD1 A:ILE208 4.6 40.8 1.0 CG1 B:VAL201 4.6 20.8 0.8 CD1 A:ILE204 4.6 28.9 1.0 CB A:PRO109 4.6 29.4 1.0 N A:PRO109 4.6 20.2 1.0 CA B:GLY197 4.8 18.5 1.0 CE3 A:TRP108 4.9 18.0 1.0

J.Wielens, S.J.Headey, D.I.Rhodes, R.J.Mulder, O.Dolezal, J.J.Deadman, J.Newman, D.K.Chalmers, M.W.Parker, T.S.Peat, M.J.Scanlon. Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification? J Biomol Screen V. 18 147 2013.
ISSN: ISSN 1087-0571
PubMed: 23139382
DOI: 10.1177/1087057112465979