Fluorine in PDB 5hot: Structural Basis For Inhibitor-Induced Aggregation of Hiv-1 Integrase

The structure of Structural Basis For Inhibitor-Induced Aggregation of Hiv-1 Integrase, PDB code: 5hot was solved by K.Gupta, V.Turkki, S.Sherrill-Mix, Y.Hwang, G.Eilers, L.Taylor, C.Mcdanal, P.Wang, D.Temelkoff, R.Nolte, E.Velthuisen, J.Jeffrey, G.D.Van Duyne, F.D.Bushman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 4.40
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	107.060, 107.060, 243.490, 90.00, 90.00, 120.00
R / Rfree (%)	30.9 / 35.8

The binding sites of Fluorine atom in the Structural Basis For Inhibitor-Induced Aggregation of Hiv-1 Integrase (pdb code 5hot). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structural Basis For Inhibitor-Induced Aggregation of Hiv-1 Integrase, PDB code: 5hot:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structural Basis For Inhibitor-Induced Aggregation of Hiv-1 Integrase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis For Inhibitor-Induced Aggregation of Hiv-1 Integrase within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:0.5 occ:1.00 F19 A:2SQ301 0.0 0.5 1.0 C18 A:2SQ301 1.3 0.5 1.0 C20 A:2SQ301 2.2 0.5 1.0 C17 A:2SQ301 2.3 0.5 1.0 O16 A:2SQ301 3.0 0.5 1.0 CB B:ALA129 3.1 0.8 1.0 C29 A:2SQ301 3.3 0.5 1.0 CB B:ALA98 3.3 0.0 1.0 C22 A:2SQ301 3.4 0.5 1.0 C06 A:2SQ301 3.4 0.5 1.0 O B:THR125 3.6 0.3 1.0 C05 A:2SQ301 3.7 0.5 1.0 OG1 B:THR125 3.9 0.9 1.0 C33 A:2SQ301 3.9 0.5 1.0 CA B:ALA129 4.1 1.0 1.0 C B:ALA98 4.2 0.3 1.0 C13 A:2SQ301 4.2 0.5 1.0 CA B:ALA98 4.2 0.3 1.0 C28 A:2SQ301 4.2 0.5 1.0 O B:ALA98 4.3 0.3 1.0 C23 A:2SQ301 4.4 0.5 1.0 C B:THR125 4.5 0.3 1.0 N B:ALA129 4.6 1.0 1.0 C07 A:2SQ301 4.6 0.5 1.0 N B:TYR99 4.6 0.2 1.0 CG2 A:THR174 4.8 0.4 1.0 C25 A:2SQ301 4.9 0.5 1.0 C10 A:2SQ301 4.9 0.5 1.0

Fluorine binding site 2 out of 2 in the Structural Basis For Inhibitor-Induced Aggregation of Hiv-1 Integrase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis For Inhibitor-Induced Aggregation of Hiv-1 Integrase within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:0.8 occ:1.00 F19 B:2SQ301 0.0 0.8 1.0 C18 B:2SQ301 1.4 0.8 1.0 C17 B:2SQ301 2.4 0.8 1.0 C20 B:2SQ301 2.4 0.8 1.0 O16 B:2SQ301 2.8 0.8 1.0 CB A:ALA98 3.1 1.0 1.0 N A:ALA129 3.2 0.5 1.0 CB A:ALA129 3.2 0.2 1.0 O A:THR125 3.5 0.6 1.0 CA A:ALA129 3.5 0.5 1.0 C06 B:2SQ301 3.6 0.8 1.0 C22 B:2SQ301 3.7 0.8 1.0 CB A:ALA128 3.9 0.0 1.0 C A:ALA128 4.0 0.9 1.0 C13 B:2SQ301 4.1 0.8 1.0 C05 B:2SQ301 4.1 0.8 1.0 CA A:ALA98 4.3 0.1 1.0 CA A:ALA128 4.4 0.9 1.0 C A:ALA98 4.5 0.1 1.0 C A:THR125 4.6 0.6 1.0 O A:ALA98 4.7 0.1 1.0 N A:ALA128 4.7 0.9 1.0 C07 B:2SQ301 4.8 0.8 1.0 C29 B:2SQ301 4.8 0.8 1.0 C23 B:2SQ301 4.8 0.8 1.0 O A:ALA128 4.8 0.9 1.0 O A:VAL126 4.8 0.8 1.0 N A:TYR99 5.0 0.2 1.0

K.Gupta, V.Turkki, S.Sherrill-Mix, Y.Hwang, G.Eilers, L.Taylor, C.Mcdanal, P.Wang, D.Temelkoff, R.T.Nolte, E.Velthuisen, J.Jeffrey, G.D.Van Duyne, F.D.Bushman. Structural Basis For Inhibitor-Induced Aggregation of Hiv Integrase. Plos Biol. V. 14 02584 2016.
ISSN: ESSN 1545-7885
PubMed: 27935939
DOI: 10.1371/JOURNAL.PBIO.1002584