Fluorine in PDB 5hrr: Hiv Integrase Catalytic Domain Containing F185K + A124N + T125S Mutations Complexed with GSK0002

The structure of Hiv Integrase Catalytic Domain Containing F185K + A124N + T125S Mutations Complexed with GSK0002, PDB code: 5hrr 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)	17.73 / 1.88
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.599, 72.599, 65.716, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 23.5

The structure of Hiv Integrase Catalytic Domain Containing F185K + A124N + T125S Mutations Complexed with GSK0002 also contains other interesting chemical elements:

Arsenic

(As)

2 atoms

The binding sites of Fluorine atom in the Hiv Integrase Catalytic Domain Containing F185K + A124N + T125S Mutations Complexed with GSK0002 (pdb code 5hrr). 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 Integrase Catalytic Domain Containing F185K + A124N + T125S Mutations Complexed with GSK0002, PDB code: 5hrr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hiv Integrase Catalytic Domain Containing F185K + A124N + T125S Mutations Complexed with GSK0002


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv Integrase Catalytic Domain Containing F185K + A124N + T125S Mutations Complexed with GSK0002 within 5.0Å range: probe atom residue distance (Å) B Occ A:F307 b:70.5 occ:1.00 F18 A:65P307 0.0 70.5 1.0 C17 A:65P307 1.4 67.0 1.0 C19 A:65P307 2.3 64.7 1.0 C15 A:65P307 2.4 65.2 1.0 F20 A:65P307 2.7 66.4 1.0 C21 A:65P307 3.6 60.1 1.0 C13 A:65P307 3.6 62.1 1.0 C12 A:65P307 4.1 57.0 1.0 O A:HOH426 4.9 49.1 1.0

Fluorine binding site 2 out of 2 in the Hiv Integrase Catalytic Domain Containing F185K + A124N + T125S Mutations Complexed with GSK0002


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hiv Integrase Catalytic Domain Containing F185K + A124N + T125S Mutations Complexed with GSK0002 within 5.0Å range: probe atom residue distance (Å) B Occ A:F307 b:66.4 occ:1.00 F20 A:65P307 0.0 66.4 1.0 C19 A:65P307 1.4 64.7 1.0 C17 A:65P307 2.3 67.0 1.0 C21 A:65P307 2.4 60.1 1.0 F18 A:65P307 2.7 70.5 1.0 O A:HOH426 3.4 49.1 1.0 O A:HOH428 3.5 38.1 1.0 C15 A:65P307 3.6 65.2 1.0 C12 A:65P307 3.6 57.0 1.0 C13 A:65P307 4.1 62.1 1.0 O A:HOH510 4.4 67.2 1.0 C09 A:65P307 4.9 49.4 1.0 N08 A:65P307 5.0 40.7 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