Fluorine in PDB 3vqb: Hiv-1 in Core Domain in Complex with 6-Fluoro-4H-1,3-Benzodioxine-8- Carboxylic Acid

The structure of Hiv-1 in Core Domain in Complex with 6-Fluoro-4H-1,3-Benzodioxine-8- Carboxylic Acid, PDB code: 3vqb 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)	34.40 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.868, 63.227, 81.996, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 25.2

The structure of Hiv-1 in Core Domain in Complex with 6-Fluoro-4H-1,3-Benzodioxine-8- Carboxylic Acid also contains other interesting chemical elements:

Cadmium

(Cd)

4 atoms

The binding sites of Fluorine atom in the Hiv-1 in Core Domain in Complex with 6-Fluoro-4H-1,3-Benzodioxine-8- Carboxylic Acid (pdb code 3vqb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Hiv-1 in Core Domain in Complex with 6-Fluoro-4H-1,3-Benzodioxine-8- Carboxylic Acid, PDB code: 3vqb:

Fluorine binding site 1 out of 1 in the Hiv-1 in Core Domain in Complex with 6-Fluoro-4H-1,3-Benzodioxine-8- Carboxylic Acid


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 6-Fluoro-4H-1,3-Benzodioxine-8- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:44.1 occ:0.53 F14 A:FBG304 0.0 44.1 0.5 C5 A:FBG304 1.3 34.2 0.5 C4 A:FBG304 2.3 34.1 0.5 C6 A:FBG304 2.3 31.0 0.5 CG2 B:ILE204 2.8 32.6 1.0 CG1 A:VAL201 3.4 28.4 1.0 O A:GLY197 3.5 19.6 1.0 C3 A:FBG304 3.6 31.3 0.5 C1 A:FBG304 3.6 32.0 0.5 CG2 A:VAL201 3.6 32.6 1.0 CD1 B:ILE208 4.0 42.6 1.0 CD B:PRO109 4.0 28.7 1.0 CB B:ILE204 4.1 28.9 1.0 C2 A:FBG304 4.1 30.0 0.5 CB A:VAL201 4.1 30.2 1.0 C A:GLY197 4.1 26.8 1.0 CG B:PRO109 4.2 27.5 1.0 N A:GLU198 4.6 22.5 1.0 CA A:GLU198 4.6 22.6 1.0 CD1 B:ILE204 4.6 28.6 1.0 CG1 B:ILE204 4.7 27.8 1.0 C7 A:FBG304 4.9 31.5 0.5 C11 A:FBG304 4.9 31.0 0.5 CG1 B:ILE208 4.9 46.2 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