Fluorine in PDB 7t9o: Hiv Integrase in Complex with Compound-25

The structure of Hiv Integrase in Complex with Compound-25, PDB code: 7t9o was solved by J.A.Khan, H.Lewis, K.Kish, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.25 / 1.95
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.919, 70.919, 66.92, 90, 90, 120
R / Rfree (%)	19.1 / 21.9

The binding sites of Fluorine atom in the Hiv Integrase in Complex with Compound-25 (pdb code 7t9o). 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 Integrase in Complex with Compound-25, PDB code: 7t9o:

Fluorine binding site 1 out of 1 in the Hiv Integrase in Complex with Compound-25


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv Integrase in Complex with Compound-25 within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:48.4 occ:1.00 F41 A:GEI304 0.0 48.4 1.0 C38 A:GEI304 1.4 47.0 1.0 C39 A:GEI304 2.3 46.4 1.0 C37 A:GEI304 2.3 46.4 1.0 H83 A:GEI304 2.6 59.9 0.0 H82 A:GEI304 2.6 59.8 0.0 O A:LYS127 3.2 33.1 1.0 O A:HOH435 3.4 47.4 1.0 C A:LYS127 3.5 32.2 1.0 C40 A:GEI304 3.6 46.1 1.0 C36 A:GEI304 3.6 46.1 1.0 CB A:LYS127 3.6 32.9 1.0 N A:ALA128 3.9 31.9 1.0 CB A:TRP131 3.9 32.3 1.0 CA A:ALA128 4.1 32.4 1.0 C35 A:GEI304 4.1 45.6 1.0 CA A:LYS127 4.2 31.5 1.0 H84 A:GEI304 4.5 60.5 0.0 H81 A:GEI304 4.5 60.3 0.0 CG A:TRP131 4.7 34.3 1.0 CG A:LYS127 4.8 37.2 1.0 CD A:LYS127 4.9 39.4 1.0

B.N.Naidu, M.Patel, B.Mcauliffe, B.Ding, C.Cianci, J.Simmermacher, S.Jenkins, D.D.Parker, P.Sivaprakasam, J.A.Khan, K.Kish, H.Lewis, U.Hanumegowda, M.Krystal, N.A.Meanwell, J.F.Kadow. Design, Synthesis, and Preclinical Profiling of GSK3739936 (Bms-986180), An Allosteric Inhibitor of Hiv-1 Integrase with Broad-Spectrum Activity Toward 124/125 Polymorphs. J.Med.Chem. V. 65 4949 2022.
ISSN: ISSN 0022-2623
PubMed: 35235334
DOI: 10.1021/ACS.JMEDCHEM.1C02169